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

• ChemBase编号: 183367
• 分子式: C11H14N4O5S
• 平均质量: 314.31766
• 单一同位素质量: 314.06849057
• SMILES: n1(c2c(nc1SC)c(=O)[nH]cn2)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(SC)nc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H14N4O5S/c1-21-11-14-5-8(12-3-13-9(5)19)15(11)10-7(18)6(17)4(2-16)20-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,12,13,19)/t4-,6-,7-,10?/m0/s1
• InChIKey: GJGPCJBVULGMHJ-VKZRYZQFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239277
• PubChem CID: 16395689

理论计算性质

• Acid pKa: 8.911206
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.1662203
• LogD (pH = 7.4): -1.1777294
• Log P: -1.1660709
• 摩尔折射率: 73.564 cm^3
• 极化性: 28.022545 Å^3
• 极化表面积: 129.2 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: Derivatives & analogs of Natural Compounds