(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

• ChemBase编号: 2037
• 分子式: C13H21N4O11P
• 平均质量: 440.299801
• 单一同位素质量: 440.09444414
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)n(CCCOP(=O)(O)O)c2c1[nH]c(=O)[nH]c2=O
• Canonical SMILES: OC[C@H]([C@@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCOP(=O)(O)O)O)O)O
• InChI: InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1
• InChIKey: KPHFGOGGKPGLTM-LKEWCRSYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid
• IUPAC传统名: 3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}propoxyphosphonic acid
• 别名: 3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate; 3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate; 3-{2,6,8-Trioxo-9-[(2r,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate; 3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

登记号

• PubChem SID: 46505372; 46505114; 160965492; 46508558; 46505512
• PubChem CID: 657024

理论计算性质

JChem

• Acid pKa: 1.7637763
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -6.812364
• LogD (pH = 7.4): -7.5823765
• Log P: -4.431656
• 摩尔折射率: 101.6324 cm^3
• 极化性: 35.87785 Å^3
• 极化表面积: 229.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.57
• LOG S: -2.02
• 溶解度: 4.20e+00 g/l

详细说明

DrugBank - DB02290

Drug information: experimental

DrugBank - DB03973

Drug information: experimental

DrugBank - DB03812

Drug information: experimental

DrugBank - DB03022

Drug information: experimental