2-amino-8-{[(4-chlorophenyl)methyl]sulfanyl}-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 202039
• 分子式: C17H18ClN5O5S
• 平均质量: 439.87332
• 单一同位素质量: 439.07171738
• SMILES: n1(c2c(nc1SCc1ccc(Cl)cc1)c(=O)[nH]c(n2)N)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(SCc2ccc(cc2)Cl)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C17H18ClN5O5S/c18-8-3-1-7(2-4-8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)/t9-,11-,12-,15-/m1/s1
• InChIKey: VYCHUZLMVNHMPS-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{[(4-chlorophenyl)methyl]sulfanyl}-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-8-{[(4-chlorophenyl)methyl]sulfanyl}-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

登记号

• PubChem SID: 164257949
• PubChem CID: 16399979

理论计算性质

• Acid pKa: 10.132392
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 0.8309562
• LogD (pH = 7.4): 0.8302774
• Log P: 0.83098876
• 摩尔折射率: 106.3199 cm^3
• 极化性: 40.578228 Å^3
• 极化表面积: 155.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds