[({[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 4111
• 分子式: C10H15N5O10P2
• 平均质量: 427.201122
• 单一同位素质量: 427.02941497
• SMILES: Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• Canonical SMILES: [N-]=[N+]=N[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1
• InChIKey: QOYVAFWJURKBJG-GJMOJQLCSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: {[(2R,3R,5R)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: 3'-Azido-3'-Deoxythymidine-5'-Diphosphate

登记号

• PubChem SID: 160967543; 46506772
• PubChem CID: 46937003

理论计算性质

JChem

• Acid pKa: 1.7512597
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -5.3565006
• LogD (pH = 7.4): -6.003119
• Log P: -0.84407365
• 摩尔折射率: 83.4503 cm^3
• 极化性: 33.054527 Å^3
• 极化表面积: 201.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.55
• LOG S: -1.8
• 溶解度: 6.79e+00 g/l

详细说明

DrugBank - DB04542

Drug information: experimental