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

• ChemBase编号: 3635
• 分子式: C9H15N2O15P3
• 平均质量: 484.141083
• 单一同位素质量: 483.96852768
• SMILES: O[C@H]1[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
• InChIKey: PGAVKCOVUIYSFO-ZAKLUEHWSA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: @uridine 5'-triphosphate
• 别名: Uridine 5'-Triphosphate

登记号

• CAS号: 63-39-8
• PubChem SID: 46507277; 160967073
• PubChem CID: 5746425

理论计算性质

JChem

• Acid pKa: 0.8752818
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -10.07489
• LogD (pH = 7.4): -10.80498
• Log P: -3.382405
• 摩尔折射率: 85.1843 cm^3
• 极化性: 35.133476 Å^3
• 极化表面积: 258.92 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: -0.07
• LOG S: -1.76
• 溶解度: 8.37e+00 g/l

详细说明

DrugBank - DB04005

• Drug Groups: experimental
• Description: Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem]