[(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]phosphonic acid

• ChemBase编号: 4305
• 分子式: C11H14N5O8P
• 平均质量: 375.231321
• 单一同位素质量: 375.05799906
• SMILES: Nc1nc(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](O[C@@H]12)P(=O)(O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@@H](O2)P(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O
• InChI: InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1
• InChIKey: GKAPYWCOOQBBHV-KXSYMAMXSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]phosphonic acid
• IUPAC传统名: (2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-ylphosphonic acid
• 别名: GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE

登记号

• PubChem SID: 160967737; 46505178
• PubChem CID: 5327014

理论计算性质

JChem

• Acid pKa: 0.79888105
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -3.5734913
• LogD (pH = 7.4): -3.951477
• Log P: -2.9777687
• 摩尔折射率: 77.5089 cm^3
• 极化性: 30.276566 Å^3
• 极化表面积: 190.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.85
• LOG S: -2.03
• 溶解度: 3.53e+00 g/l

详细说明

DrugBank - DB04757

Drug information: experimental