(2R,3R,4S,5R)-2-[2-amino-6-hydroxy-8-(morpholin-4-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 184370
• 分子式: C14H20N6O6
• 平均质量: 368.3452
• 单一同位素质量: 368.14443239
• SMILES: n1(c(nc2c1nc(nc2O)N)N1CCOCC1)[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)nc2O)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-/m1/s1
• InChIKey: BNDIZWMKIIMLTJ-WOUKDFQISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-8-(morpholin-4-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-8-(morpholin-4-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164240280
• PubChem CID: 1747893

理论计算性质

• Acid pKa: 11.505449
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -1.1419588
• LogD (pH = 7.4): -1.1419835
• Log P: -1.1419498
• 摩尔折射率: 88.0989 cm^3
• 极化性: 33.714573 Å^3
• 极化表面积: 172.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds