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

• ChemBase编号: 125500
• 分子式: C10H17N2O15P3
• 平均质量: 498.167663
• 单一同位素质量: 497.98417774
• SMILES: Cc1cn(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC([C@@H]1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9?/m1/s1
• InChIKey: RZCIEJXAILMSQK-PILSHRGASA-N

名称和登记号

名称

• IUPAC标准名: ({[({[(2R,3S,4R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• IUPAC传统名: 5-methyluridine triphosphate
• 别名: 5-Methyluridine triphosphate

登记号

• CAS号: ?
• PubChem SID: 162219850
• PubChem CID: 46877098
• CHEMBL: 607677
• 维基百科标题: 5-Methyluridine_triphosphate

理论计算性质

• Acid pKa: 0.8952817
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -9.663649
• LogD (pH = 7.4): -10.39832
• Log P: -2.9868546
• 摩尔折射率: 89.5414 cm^3
• 极化性: 36.896515 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