9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 2876
• 分子式: C10H12N5O6PS
• 平均质量: 361.270941
• 单一同位素质量: 361.02459076
• SMILES: Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H]3O[P@@](=S)(O)O[C@H]23)c(=O)[nH]1
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]2[C@H]1O[P@](=S)(O2)O)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)19-9)20-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5+,6+,9+,22+/m1/s1
• InChIKey: QZEROIIFJLCOOE-PDBXSDAOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-2H-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[(2S,3aS,4S,6R,6aS)-2-hydroxy-6-(hydroxymethyl)-2-sulfanylidene-tetrahydro-1,3,5,2$l^{5}-furo[3,4-d][1,3,2$l^{5}]dioxaphosphol-4-yl]-2-amino-1H-purin-6-one
• 别名: Guanosine-2',3'-Cyclophosphorothioate

登记号

• PubChem SID: 46504776; 160966323
• PubChem CID: 46936594

理论计算性质

JChem

• Acid pKa: 2.0437582
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.3688257
• LogD (pH = 7.4): -3.4196916
• Log P: -1.1989884
• 摩尔折射率: 79.7059 cm^3
• 极化性: 30.920088 Å^3
• 极化表面积: 153.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.87
• LOG S: -2.18
• 溶解度: 2.38e+00 g/l

详细说明

DrugBank - DB03178

Drug information: experimental