Capecitabine
CAS Number: 154361-50-9
Molecular Mass: 359.35 g/mol
Formula: C15H22FN3O6
Smiles: CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
Synonymes:
Capecitabine, CAPECITABINE, 154361-50-9, Xeloda, Capecitibine, Capiibine, Captabin, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine, capecitabina, Capecytabine, Capecitabine Sun, Capecitabine Teva, Capecitabine Medac, Capecitabine Accord, capecitabinum, Capecitabin, Ecansya, Ro 09-1978/000, N(4)-Pentyloxycarbonyl-5'-deoxy-5-fluorocytidine, Pentyl 1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinecarbamate, 5'-Deoxy-5-fluoro-N-((pentyloxy)carbonyl)cytidine, DTXSID3046451, Ro-091978000, 6804DJ8Z9U, NSC-759853, (1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester, Carbamic acid, (1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-, pentyl ester, DTXCID1026451, CHEBI:31348, RO-09-1978000, Pentyl [1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl]carbamate, pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate, NSC712807, Pentyl (1-(5-deoxy-beta-D-ribofuranosyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate, pentyl N-(1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate, Capecitabine 150mg, Capecitabine 500mg, RefChem:56770, Capecitabine Tablets, 150 mg, Capecitabine Tablets, 500 mg, L01BC06, 5'-Deoxy-5-fluoro-N-((pentyloxy)carbonyl)-cytidine, Ro 09-1978, Pentyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate, pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate, Cytidine, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, Caxeta, Xabine, Capecitabine [USAN], Ro-09-1978-000, 5'-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine, Capecitabine (Xeloda), SMR002530052, Xeloda (TN), CAS-154361-50-9, Cytidine, 5'-deoxy-5-fluoro-N-((pentyloxy)carbonyl)-, R340, Capecitabine?, UNII-6804DJ8Z9U, Capecitabine CRS, HSDB 7656, Capecitabine, API, NCGC00164569-01, Capecitabine [USAN:USP:INN:BAN], RG-340, Ro-09-1978, Capecitabine (Standard), CAPECITABINE [MI], R-340, CAPECITABINE [INN], CAPECITABINE [JAN], CAPECITABINE [HSDB], Xelox component capecitabine, SCHEMBL8153, CAPECITABINE [VANDF], CHEMBL1773, CAPECITABINE [MART.], MLS003915642, MLS004774137, CAPECITABINE [USP-RS], CAPECITABINE [WHO-DD], Capecitabine (JAN/USP/INN), GTPL6799, orb1308702, orb3141267, CAPECITABINE [EMA EPAR], Capecitabine - Bio-X trade mark, Capecitabine, analytical standard, HY-B0016R, Capecitabine, >=98% (HPLC), EX-A835, CAPECITABINE [ORANGE BOOK], GLXC-03327, CAPECITABINE [EP MONOGRAPH], CAPECITABINE [USP IMPURITY], HY-B0016, MSK10360, XELIRI COMPONENT CAPECITIBINE, CAPECITABINE [USP MONOGRAPH], Tox21_112198, EBC-07649, s1156, AKOS015920130, Tox21_112198_1, BS-1000, CCG-264841, CS-0768, DB01101, ND09160, NSC 759853, NCGC00164569-02, NCGC00164569-05, NCGC00164569-11, BC164277, BP-58647, pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]-5-fluoro-2-oxo-pyrimidin-4-yl]carbamate, NS00000464, D01223, n4-pentyloxycarbonyl-5'-deoxy-5-fluorocytidine, AB01274776-01, AB01274776-02, AB01274776_04, 5-Fluoro-N4-(pentyloxycarbonyl)-5'-deoxycytidine, F048966, F404586, Q420207, SR-01000931255, SR-01000931255-3, BRD-K61192372-001-05-5, BRD-K61192372-001-08-9, Z1501480421, Capecitabine, European Pharmacopoeia (EP) Reference Standard, Capecitabine, United States Pharmacopeia (USP) Reference Standard, Capecitabine, Pharmaceutical Secondary Standard, Certified Reference Material, [1-(5-Deoxy-b-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl] carbamic a cid pentyl ester, 5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine, pentyl (1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl)carbamate, 958887-39-3, CARBAMIC ACID, (1-(5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1,2-DIHYDRO-2-OXO-4-PYRIMIDINYL)-, PENTYL ESTER, pentyl 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-methyltetrahydrofuran-2-yl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-ylcarbamate, PENTYL 1-(5-DEOXY-.BETA.-D-RIBOFURANOSYL)-5-FLUORO-1,2-DIHYDRO-2-OXO-4-PYRIMIDINECARBAMATE
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Butanol | 278.1 | - | 8.38 | [69] |
| 1-Butanol | 283.03 | - | 12.0 | [69] |
| 1-Butanol | 288.02 | - | 17.8 | [69] |
| 1-Butanol | 293.53 | - | 28.0 | [69] |
| 1-Butanol | 298.0 | - | 41.86 | [69] |
| 1-Butanol | 303.15 | - | 63.2 | [69] |
| 1-Butanol | 308.25 | - | 94.74 | [69] |
| 1-Butanol | 312.35 | - | 140.2 | [69] |
| 1-Butanol | 317.4 | - | 206.0 | [69] |
| 1-Butanol | 322.49 | - | 318.0 | [69] |
| 1-Hexanol | 278.1 | - | 5.26 | [69] |
| 1-Hexanol | 284.33 | - | 8.44 | [69] |
| 1-Hexanol | 287.97 | - | 11.0 | [69] |
| 1-Hexanol | 293.85 | - | 17.0 | [69] |
| 1-Hexanol | 297.6 | - | 23.0 | [69] |
| 1-Hexanol | 303.55 | - | 36.12 | [69] |
| 1-Hexanol | 308.55 | - | 50.01 | [69] |
| 1-Hexanol | 313.15 | - | 69.87 | [69] |
| 1-Hexanol | 317.75 | - | 97.05 | [69] |
| 1-Hexanol | 322.25 | - | 135.6 | [69] |
| 1-Octanol | 278.65 | - | 5.09 | [69] |
| 1-Octanol | 283.0 | - | 6.9 | [69] |
| 1-Octanol | 287.98 | - | 9.2 | [69] |
| 1-Octanol | 292.95 | - | 12.6 | [69] |
| 1-Octanol | 298.35 | - | 17.4 | [69] |
| 1-Octanol | 302.94 | - | 23.0 | [69] |
| 1-Octanol | 307.5 | - | 29.85 | [69] |
| 1-Octanol | 312.35 | - | 39.42 | [69] |
| 1-Octanol | 317.05 | - | 51.55 | [69] |
| 1-Octanol | 322.05 | - | 70.3 | [69] |
| 1-Pentanol | 278.2 | - | 6.7 | [69] |
| 1-Pentanol | 282.97 | - | 10.4 | [69] |
| 1-Pentanol | 288.26 | - | 17.1 | [69] |
| 1-Pentanol | 292.64 | - | 23.8 | [69] |
| 1-Pentanol | 297.33 | - | 33.76 | [69] |
| 1-Pentanol | 302.27 | - | 48.8 | [69] |
| 1-Pentanol | 307.06 | - | 68.63 | [69] |
| 1-Pentanol | 312.04 | - | 98.19 | [69] |
| 1-Pentanol | 316.78 | - | 136.8 | [69] |
| 1-Pentanol | 321.47 | - | 190.2 | [69] |
| 1-Propanol | 278.0 | - | 11.7 | [69] |
| 1-Propanol | 283.06 | - | 18.0 | [69] |
| 1-Propanol | 287.98 | - | 26.7 | [69] |
| 1-Propanol | 292.87 | - | 42.7 | [69] |
| 1-Propanol | 297.33 | - | 64.01 | [69] |
| 1-Propanol | 302.29 | - | 99.65 | [69] |
| 1-Propanol | 307.07 | - | 151.1 | [69] |
| 1-Propanol | 312.14 | - | 232.9 | [69] |
| 1-Propanol | 316.88 | - | 345.9 | [69] |
| 1-Propanol | 321.47 | - | 516.9 | [69] |
| 2-Butanol | 278.15 | - | 4.0 | [69] |
| 2-Butanol | 283.17 | - | 6.33 | [69] |
| 2-Butanol | 288.13 | - | 10.2 | [69] |
| 2-Butanol | 293.35 | - | 16.9 | [69] |
| 2-Butanol | 298.44 | - | 25.4 | [69] |
| 2-Butanol | 302.9 | - | 36.3 | [69] |
| 2-Butanol | 307.65 | - | 54.6 | [69] |
| 2-Butanol | 312.44 | - | 80.93 | [69] |
| 2-Butanol | 317.25 | - | 118.2 | [69] |
| 2-Butanol | 321.9 | - | 169.4 | [69] |
| Ethanol | 278.25 | - | 62.6 | [69] |
| Ethanol | 282.86 | - | 77.57 | [69] |
| Ethanol | 287.85 | - | 107.0 | [69] |
| Ethanol | 292.84 | - | 156.0 | [69] |
| Ethanol | 297.75 | - | 224.2 | [69] |
| Ethanol | 302.55 | - | 307.0 | [69] |
| Ethanol | 307.25 | - | 439.5 | [69] |
| Ethanol | 312.14 | - | 620.4 | [69] |
| Ethanol | 317.35 | - | 872.7 | [69] |
| Ethanol | 322.13 | - | 1186.0 | [69] |
| Ethyl acetate | 278.15 | - | 11.0 | [70] |
| Ethyl acetate | 283.15 | - | 14.6 | [70] |
| Ethyl acetate | 288.15 | - | 19.3 | [70] |
| Ethyl acetate | 293.15 | - | 25.09 | [70] |
| Ethyl acetate | 298.15 | - | 33.84 | [70] |
| Ethyl acetate | 303.15 | - | 41.04 | [70] |
| Ethyl acetate | 308.15 | - | 54.42 | [70] |
| Ethyl acetate | 313.15 | - | 69.2 | [70] |
| Ethyl acetate | 318.15 | - | 86.02 | [70] |
| Ethyl acetate | 323.15 | - | 109.3 | [70] |
| Ethylene Glycol | 278.65 | - | 66.0 | [69] |
| Ethylene Glycol | 283.15 | - | 82.1 | [69] |
| Ethylene Glycol | 287.95 | - | 112.0 | [69] |
| Ethylene Glycol | 293.0 | - | 138.0 | [69] |
| Ethylene Glycol | 297.95 | - | 176.3 | [69] |
| Ethylene Glycol | 302.95 | - | 230.9 | [69] |
| Ethylene Glycol | 307.65 | - | 291.8 | [69] |
| Ethylene Glycol | 312.1 | - | 362.8 | [69] |
| Ethylene Glycol | 316.85 | - | 449.3 | [69] |
| Ethylene Glycol | 322.25 | - | 608.1 | [69] |
| Heptanol | 278.0 | - | 4.65 | [69] |
| Heptanol | 283.15 | - | 6.43 | [69] |
| Heptanol | 288.33 | - | 9.23 | [69] |
| Heptanol | 292.53 | - | 12.0 | [69] |
| Heptanol | 297.63 | - | 16.6 | [69] |
| Heptanol | 303.3 | - | 23.4 | [69] |
| Heptanol | 308.35 | - | 32.02 | [69] |
| Heptanol | 313.25 | - | 43.2 | [69] |
| Heptanol | 318.05 | - | 57.51 | [69] |
| Heptanol | 322.85 | - | 76.32 | [69] |
| Isoamyl Alcohol | 278.25 | - | 9.05 | [69] |
| Isoamyl Alcohol | 282.97 | - | 12.7 | [69] |
| Isoamyl Alcohol | 288.76 | - | 19.0 | [69] |
| Isoamyl Alcohol | 292.64 | - | 24.6 | [69] |
| Isoamyl Alcohol | 297.33 | - | 33.83 | [69] |
| Isoamyl Alcohol | 302.27 | - | 46.73 | [69] |
| Isoamyl Alcohol | 307.06 | - | 64.02 | [69] |
| Isoamyl Alcohol | 312.04 | - | 88.81 | [69] |
| Isoamyl Alcohol | 316.78 | - | 120.7 | [69] |
| Isoamyl Alcohol | 321.47 | - | 163.5 | [69] |
| Isobutanol | 278.26 | - | 4.74 | [69] |
| Isobutanol | 283.15 | - | 7.08 | [69] |
| Isobutanol | 288.1 | - | 11.4 | [69] |
| Isobutanol | 293.38 | - | 18.0 | [69] |
| Isobutanol | 298.02 | - | 27.0 | [69] |
| Isobutanol | 302.85 | - | 41.65 | [69] |
| Isobutanol | 307.4 | - | 60.75 | [69] |
| Isobutanol | 312.25 | - | 90.61 | [69] |
| Isobutanol | 316.95 | - | 132.0 | [69] |
| Isobutanol | 321.95 | - | 195.5 | [69] |
| Isopropanol | 277.98 | - | 5.26 | [69] |
| Isopropanol | 283.49 | - | 7.61 | [69] |
| Isopropanol | 288.07 | - | 11.4 | [69] |
| Isopropanol | 293.16 | - | 17.4 | [69] |
| Isopropanol | 297.34 | - | 24.9 | [69] |
| Isopropanol | 302.29 | - | 37.0 | [69] |
| Isopropanol | 307.07 | - | 53.8 | [69] |
| Isopropanol | 312.14 | - | 79.5 | [69] |
| Isopropanol | 316.88 | - | 112.9 | [69] |
| Isopropanol | 321.47 | - | 160.0 | [69] |
| Water | 278.25 | - | 18.0 | [69] |
| Water | 283.2 | - | 20.0 | [69] |
| Water | 288.3 | - | 20.0 | [69] |
| Water | 293.25 | - | 21.9 | [69] |
| Water | 298.25 | - | 23.9 | [69] |
| Water | 302.8 | - | 25.8 | [69] |
| Water | 308.0 | - | 27.7 | [69] |
| Water | 312.95 | - | 29.7 | [69] |
| Water | 317.65 | - | 31.7 | [69] |
| Water | 322.75 | - | 33.6 | [69] |
| tert-Butanol | 299.65 | - | 29.7 | [69] |
| tert-Butanol | 302.75 | - | 36.5 | [69] |
| tert-Butanol | 307.43 | - | 52.68 | [69] |
| tert-Butanol | 312.2 | - | 75.37 | [69] |
| tert-Butanol | 317.04 | - | 111.7 | [69] |
| tert-Butanol | 321.65 | - | 161.7 | [69] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 810.2326 |
| PMI2 | 6906.3996 |
| PMI3 | 7399.9666 |
| NPR1 | 0.1095 |
| NPR2 | 0.9333 |
| RadiusOfGyration | 4.5862 |
| InertialShapeFactor | 0.0012 |
| Eccentricity | 0.9940 |
| Asphericity | 0.7075 |
| SpherocityIndex | 0.0860 |
| PBF | 0.7316 |