Abacavir

Molecular Mass: 286.33 g/mol

Formula: C₁₄H₁₈N₆O

Smiles: Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1

Synonymes:

Abacavir, abacavir, 136470-78-5, (1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol, ((1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol, Avacavir, WR2TIP26VS, 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, CHEBI:421707, NSC-742406, DTXSID4046444, [(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol, [(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-1-cyclopent-2-enyl]methanol, {(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol, {(1S-cis)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol, 2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S-cis)-, (-)-CIS-4-(2-AMINO-6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL)-2-CYCLOPENTENE-1-METHANOL, (1S,4R)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-2-cyclopentene-1-methanol, 2-Cyclopentene-1-methanol, 4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)-, (1S,4R)-, abacavirum, ((1S,4R)-4-(2-amino-6-(cyclopropylamino)purin-9-yl)-1-cyclopent-2-enyl)methanol, ((1S-cis)-4-(2-amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol, (+)-abacavir sulfate, RefChem:551202, (1R,4S)-abacavir sulfate, J05AF06, DTXCID601478426, 620-487-9, Ziagen, Abacavir [INN], 1592U89, Abacavir (INN), [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol, MFCD00903850, ABC, Abacavir (1.0 mg/mL in Methanol), (+/-)-Abacavir, Abacavir [INN:BAN], UNII-WR2TIP26VS, NSC742406, Ziagen (TM)(*Succinate salt*), NCGC00164560-01, Abacavir, 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S-cis)-, (1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol, 1592U89, ABC, Abacavir (Standard), ABACAVIR [MI], ABACAVIR [VANDF], AVACAVIR [VANDF], ABACAVIR [MART.], ABACAVIR [WHO-DD], Epitope ID:137341, ABACAVIR [EMA EPAR], CHEMBL1380, SCHEMBL38632, Abacavir - Bio-X trade mark, MLS006010117, orb1309177, SCHEMBL7795337, SCHEMBL23391283, GTPL11152, Abacavir (1 mg/mL in Methanol), MCGSCOLBFJQGHM-SCZZXKLOSA-N, GLXC-06957, SRCA-00004, MSK11262, BDBM50366816, EBC-12628, HY-17423R, s5215, AKOS024464970, AC-1299, CCG-267342, CS-1354, DB01048, DT-0030, NA10018, NSC 742406, (+/-)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol, NCGC00164560-02, NCGC00164560-05, NCGC00164560-17, BA166801, HY-17423, SMR004701251, SY009678, A2694, NS00007385, C07624, D07057, EN300-258000, AB01566826_01, F463835, Q304330, BRD-K17443395-065-01-4, (+/-)-cis-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Butanol	278.15	-	22.92	[285]
1-Butanol	283.15	-	25.38	[285]
1-Butanol	288.15	-	28.22	[285]
1-Butanol	293.15	-	32.57	[285]
1-Butanol	298.15	-	36.99	[285]
1-Butanol	303.15	-	41.63	[285]
1-Butanol	308.15	-	48.69	[285]
1-Butanol	313.15	-	55.28	[285]
1-Butanol	318.15	-	63.75	[285]
1-Butanol	323.15	-	71.87	[285]
1-Pentanol	278.15	-	24.31	[285]
1-Pentanol	283.15	-	28.63	[285]
1-Pentanol	288.15	-	32.39	[285]
1-Pentanol	293.15	-	35.99	[285]
1-Pentanol	298.15	-	41.02	[285]
1-Pentanol	303.15	-	45.09	[285]
1-Pentanol	308.15	-	51.79	[285]
1-Pentanol	313.15	-	60.14	[285]
1-Pentanol	318.15	-	65.75	[285]
1-Pentanol	323.15	-	73.3	[285]
1-Propanol	278.15	-	31.26	[285]
1-Propanol	283.15	-	33.94	[285]
1-Propanol	288.15	-	36.98	[285]
1-Propanol	293.15	-	41.4	[285]
1-Propanol	298.15	-	45.69	[285]
1-Propanol	303.15	-	52.37	[285]
1-Propanol	308.15	-	60.81	[285]
1-Propanol	313.15	-	70.21	[285]
1-Propanol	318.15	-	80.54	[285]
1-Propanol	323.15	-	91.44	[285]
2-Butanol	278.15	-	24.5	[285]
2-Butanol	283.15	-	26.81	[285]
2-Butanol	288.15	-	29.3	[285]
2-Butanol	293.15	-	32.75	[285]
2-Butanol	298.15	-	37.04	[285]
2-Butanol	303.15	-	41.74	[285]
2-Butanol	308.15	-	46.67	[285]
2-Butanol	313.15	-	53.39	[285]
2-Butanol	318.15	-	61.09	[285]
2-Butanol	323.15	-	68.41	[285]
Acetone	278.15	-	4.568	[285]
Acetone	283.15	-	4.867	[285]
Acetone	288.15	-	5.156	[285]
Acetone	293.15	-	5.528	[285]
Acetone	298.15	-	5.988	[285]
Acetone	303.15	-	6.502	[285]
Acetone	308.15	-	6.992	[285]
Acetone	313.15	-	7.787	[285]
Acetone	318.15	-	8.449	[285]
Acetone	323.15	-	9.238	[285]
Ethanol	278.15	-	30.17	[285]
Ethanol	283.15	-	32.47	[285]
Ethanol	288.15	-	35.58	[285]
Ethanol	293.15	-	39.71	[285]
Ethanol	298.15	-	44.51	[285]
Ethanol	303.15	-	50.92	[285]
Ethanol	308.15	-	60.0	[285]
Ethanol	313.15	-	68.92	[285]
Ethanol	318.15	-	78.47	[285]
Ethanol	323.15	-	89.02	[285]
Ethyl acetate	278.15	-	1.886	[285]
Ethyl acetate	283.15	-	2.093	[285]
Ethyl acetate	288.15	-	2.346	[285]
Ethyl acetate	293.15	-	2.654	[285]
Ethyl acetate	298.15	-	2.958	[285]
Ethyl acetate	303.15	-	3.227	[285]
Ethyl acetate	308.15	-	3.639	[285]
Ethyl acetate	313.15	-	4.191	[285]
Ethyl acetate	318.15	-	4.766	[285]
Ethyl acetate	323.15	-	5.408	[285]
Isobutanol	278.15	-	24.45	[285]
Isobutanol	283.15	-	25.97	[285]
Isobutanol	288.15	-	28.13	[285]
Isobutanol	293.15	-	31.51	[285]
Isobutanol	298.15	-	35.35	[285]
Isobutanol	303.15	-	37.52	[285]
Isobutanol	308.15	-	40.61	[285]
Isobutanol	313.15	-	44.39	[285]
Isobutanol	318.15	-	50.24	[285]
Isobutanol	323.15	-	55.86	[285]
Isopropanol	278.15	-	17.24	[285]
Isopropanol	283.15	-	18.37	[285]
Isopropanol	288.15	-	20.21	[285]
Isopropanol	293.15	-	22.6	[285]
Isopropanol	298.15	-	24.55	[285]
Isopropanol	303.15	-	27.74	[285]
Isopropanol	308.15	-	31.75	[285]
Isopropanol	313.15	-	35.46	[285]
Isopropanol	318.15	-	40.77	[285]
Isopropanol	323.15	-	44.93	[285]
Methanol	278.15	-	45.13	[285]
Methanol	283.15	-	49.51	[285]
Methanol	288.15	-	59.18	[285]
Methanol	293.15	-	68.84	[285]
Methanol	298.15	-	77.3	[285]
Methanol	303.15	-	89.31	[285]
Methanol	308.15	-	103.4	[285]
Methanol	313.15	-	126.9	[285]
Methanol	318.15	-	146.3	[285]
Methanol	323.15	-	168.3	[285]
Methyl acetate	278.15	-	3.323	[285]
Methyl acetate	283.15	-	3.694	[285]
Methyl acetate	288.15	-	4.011	[285]
Methyl acetate	293.15	-	4.443	[285]
Methyl acetate	298.15	-	5.012	[285]
Methyl acetate	303.15	-	5.571	[285]
Methyl acetate	308.15	-	6.237	[285]
Methyl acetate	313.15	-	7.228	[285]
Methyl acetate	318.15	-	8.018	[285]
Methyl acetate	323.15	-	9.022	[285]
Water	278.15	-	3.796	[285]
Water	283.15	-	4.226	[285]
Water	288.15	-	4.679	[285]
Water	293.15	-	5.295	[285]
Water	298.15	-	6.116	[285]
Water	303.15	-	6.906	[285]
Water	308.15	-	7.897	[285]
Water	313.15	-	8.628	[285]
Water	318.15	-	10.23	[285]
Water	323.15	-	11.75	[285]

Molecule 3D descriptors

Descriptor	Value
PMI1	1020.5208
PMI2	2786.6690
PMI3	3612.5492
NPR1	0.2825
NPR2	0.7714
RadiusOfGyration	3.5995
InertialShapeFactor	0.0008
Eccentricity	0.9593
Asphericity	0.3822
SpherocityIndex	0.1374
PBF	0.6055