{[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 3384
• 分子式: C17H24N5O17P3
• 平均质量: 663.317043
• 单一同位素质量: 663.03800422
• SMILES: O[C@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2cnc3c2ncn2ccnc32)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncn1c2ncc1
• InChI: InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8+,10-,11+,12+,13-,16-,17+/m1/s1
• InChIKey: KWEQFQACRLGUSH-MMKYUKOKSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @etheno-nadp
• 别名: Etheno-Nadp

登记号

• PubChem SID: 46506210; 160966825
• PubChem CID: 46936772

理论计算性质

JChem

• Acid pKa: 0.62725186
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): -11.337357
• LogD (pH = 7.4): -13.152978
• Log P: -7.0290465
• 摩尔折射率: 128.3924 cm^3
• 极化性: 52.579 Å^3
• 极化表面积: 316.44 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: -1.03
• LOG S: -2.07
• 溶解度: 5.63e+00 g/l

详细说明

DrugBank - DB03732

Drug information: experimental