({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

• ChemBase编号: 4211
• 分子式: C20H30N7O8PS
• 平均质量: 559.533061
• 单一同位素质量: 559.16141859
• SMILES: Nc1c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)c2ncn1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O
• InChI: InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
• InChIKey: KBOGUFFJCBPJEH-SQGSUPJISA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
• IUPAC传统名: @biotinol-5-amp
• 别名: BIOTINOL-5-AMP

登记号

• PubChem SID: 46504526; 160967643
• PubChem CID: 6102809

理论计算性质

JChem

• Acid pKa: 1.8544706
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -3.5250561
• LogD (pH = 7.4): -3.491986
• Log P: -3.5941777
• 摩尔折射率: 130.6037 cm^3
• 极化性: 51.589382 Å^3
• 极化表面积: 216.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.04
• LOG S: -2.47
• 溶解度: 1.90e+00 g/l

详细说明

DrugBank - DB04651

Drug information: experimental