9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one

• ChemBase编号: 119513
• 分子式: C10H13N5O5
• 平均质量: 283.24072
• 单一同位素质量: 283.09166854
• SMILES: c12n([C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)cnc1c(=O)[nH]c(=N)[nH]2
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
• InChIKey: NYHBQMYGNKIUIF-UUOKFMHZSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
• IUPAC传统名: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-1,3-dihydropurin-6-one
• 别名: 9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-imino-2,3-dihydro-1H-purin-6(9H)-one

登记号

• PubChem SID: 162107637
• PubChem CID: 6802

理论计算性质

• Acid pKa: 10.246369
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -1.7937589
• LogD (pH = 7.4): -1.7942283
• Log P: -1.7936708
• 摩尔折射率: 74.6805 cm^3
• 极化性: 24.340588 Å^3
• 极化表面积: 152.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false