({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)-$l^{5}-arsanetriyl

• ChemBase编号: 2646
• 分子式: C11H19AsN5O12P2
• 平均质量: 550.163982
• 单一同位素质量: 549.97214033
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)C[As](O)(O)O)[C@H](O)[C@H]1O
• Canonical SMILES: O[C@H]1[C@H](CO[P@@](=O)(O[P@@](=O)(C[As](O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C11H19AsN5O12P2/c13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(28-11)1-27-31(25,26)29-30(23,24)2-12(20,21)22/h3-5,7-8,11,18-22H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)/t5-,7-,8+,11+/m0/s1
• InChIKey: ACTCPZXBRDYEOC-WOIOKPISSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)-$l^{5}-arsanetriyl
• IUPAC传统名: [({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methyl]-$l^{5}-arsanetriyl
• 别名: Gamma-Arsono-Beta, Gamma-Methyleneadenosine-5'-Diphosphate

登记号

• PubChem SID: 46505250; 160966095
• PubChem CID: 46936532

理论计算性质

JChem

• Acid pKa: 1.7961375
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -7.9835253
• LogD (pH = 7.4): -8.216354
• Log P: -6.4761057
• 摩尔折射率: 94.0091 cm^3
• 极化性: 41.714153 Å^3
• 极化表面积: 273.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.64
• LOG S: -2.21
• 溶解度: 3.42e+00 g/l

详细说明

DrugBank - DB02937

• Drug Groups: experimental
• Description: Adenylic acid. Adenine nucleotide containing one phosphate group esterified to the sugar moiety in the 2'-, 3'-, or 5'-position. [PubChem]