2-amino-8-{[(3,4-dichlorophenyl)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: 209158
• 分子式: C17H17Cl2N5O5S
• 平均质量: 474.31838
• 单一同位素质量: 473.03274503
• SMILES: n1(c2c(nc1SCc1cc(c(cc1)Cl)Cl)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(c(c2)Cl)Cl)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C17H17Cl2N5O5S/c18-7-2-1-6(3-8(7)19)5-30-17-21-10-13(22-16(20)23-14(10)28)24(17)15-12(27)11(26)9(4-25)29-15/h1-3,9,11-12,15,25-27H,4-5H2,(H3,20,22,23,28)/t9-,11-,12-,15-/m1/s1
• InChIKey: WTCDIFXBEJSAAH-SDBHATRESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265068
• PubChem CID: 16402636

理论计算性质

• Acid pKa: 10.132391
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.4350064
• LogD (pH = 7.4): 1.4343219
• Log P: 1.4350334
• 摩尔折射率: 111.1247 cm^3
• 极化性: 42.56287 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