[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol; sulfuric acid

• ChemBase编号: 153280
• 分子式: C14H20N6O5S
• 平均质量: 384.4108
• 单一同位素质量: 384.12158877
• SMILES: c1nc2c(nc(nc2n1[C@@H]1C[C@@H](C=C1)CO)N)NC1CC1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1
• InChI: InChI=1S/C14H18N6O.H2O4S/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t8-,10+;/m1./s1
• InChIKey: MBFKCGGQTYQTLR-SCYNACPDSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol; sulfuric acid
• IUPAC传统名: abacavir; sulfuric acid
• 别名: (1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol sulfate; ABC; Abacavir Hemisulfate; Abacavir sulfate

登记号

• CAS号: 188062-50-2
• MDL号: MFCD04112763
• PubChem SID: 162247419
• PubChem CID: 9843042

理论计算性质

• Acid pKa: 15.406518
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3435351
• LogD (pH = 7.4): 0.38620126
• Log P: 0.3867739
• 摩尔折射率: 82.6231 cm^3
• 极化性: 29.981058 Å^3
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥17 mg/mL
• 外观: white to tan powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H18N6O · 0.5 H2SO4

详细说明

Sigma Aldrich - SML0089

Biochem/physiol Actions
Abacavir sulfate is a Nucleoside analog reverse transcriptase inhibitor (NRTI); guanosine analog used to treat HIV and AIDS.