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

• ChemBase编号: 185981
• 分子式: C14H20N6O6
• 平均质量: 368.3452
• 单一同位素质量: 368.14443239
• SMILES: n1(c2c(nc1N1CCOCC1)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(nc2c1nc(N)[nH]c2=O)N1CCOCC1
• InChI: InChI=1S/C14H20N6O6/c15-13-17-10-7(11(24)18-13)16-14(19-1-3-25-4-2-19)20(10)12-9(23)8(22)6(5-21)26-12/h6,8-9,12,21-23H,1-5H2,(H3,15,17,18,24)/t6-,8-,9-,12-/m0/s1
• InChIKey: BNDIZWMKIIMLTJ-GTBBIVDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241891
• PubChem CID: 1779191

理论计算性质

• Acid pKa: 10.160435
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -2.132566
• LogD (pH = 7.4): -2.1330886
• Log P: -2.1324248
• 摩尔折射率: 87.5975 cm^3
• 极化性: 32.80408 Å^3
• 极化表面积: 167.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds