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

• ChemBase编号: 183509
• 分子式: C18H22N6O5
• 平均质量: 402.40448
• 单一同位素质量: 402.16516783
• SMILES: n1(c2c(nc1NCc1ccc(cc1)C)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(NCc2ccc(cc2)C)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C18H22N6O5/c1-8-2-4-9(5-3-8)6-20-18-21-11-14(22-17(19)23-15(11)28)24(18)16-13(27)12(26)10(7-25)29-16/h2-5,10,12-13,16,25-27H,6-7H2,1H3,(H,20,21)(H3,19,22,23,28)/t10-,12-,13-,16-/m1/s1
• InChIKey: CJXDJSOFLXZYFQ-XNIJJKJLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239419
• PubChem CID: 16395722

理论计算性质

• Acid pKa: 10.162134
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.3114438
• LogD (pH = 7.4): -0.31195766
• Log P: -0.31129557
• 摩尔折射率: 103.942 cm^3
• 极化性: 38.480152 Å^3
• 极化表面积: 167.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds