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

• ChemBase编号: 183357
• 分子式: C10H13N5O5S
• 平均质量: 315.30572
• 单一同位素质量: 315.06373954
• SMILES: n1(c2c(nc1S)c(=O)[nH]c(n2)N)C1[C@H]([C@H]([C@@H](O1)CO)O)O
• Canonical SMILES: OC[C@@H]1OC([C@H]([C@H]1O)O)n1c(S)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O5S/c11-9-13-6-3(7(19)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)20-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,19)/t2-,4-,5-,8?/m0/s1
• InChIKey: KZELNMSPWPFAEB-JUWAFKQSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239267
• PubChem CID: 16395686

理论计算性质

• Acid pKa: 7.42769
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -1.9336959
• LogD (pH = 7.4): -2.2013886
• Log P: -1.928761
• 摩尔折射率: 72.1042 cm^3
• 极化性: 27.381918 Å^3
• 极化表面积: 155.22 Å^2
• 可自由旋转的化学键: 2
• 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