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

• ChemBase编号: 1419
• 分子式: C10H15N2O8P
• 平均质量: 322.208461
• 单一同位素质量: 322.05660208
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
• InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: thymidine-5'-phosphate
• 别名: Thymidine-5'-Monophosphate; 2'-Deoxythymidine 5'-monophosphate; TMP; Thymidylic acid polymer; Thymidylic acid; Thymidylate; Thymidine-5'-monophosphoric acid; 3'-Tmp; 3'-Thymidylic acid; Thymidine-5'-Phosphate; Thymidine phosphate; Thymidine monophosphate; Thymidine mononucleotide; Thymidine 5'MP; Thymidine 5'-phosphoric acid; Thymidine 5'-phosphate; Thymidine 5'-(dihydrogen phosphate); Polythymidylic acid; Polythymidine; Polydeoxythymidylic acid; Polydeoxyribothymidylic acid; Poly(t); Poly(DT); Poly t; Octothymidylate; DTMP; DPT; Deoxythymydilic acid; Deoxythymidylic acid; Deoxythymidine phosphate; Deoxythymidine monophosphate; Deoxythymidine 5'-phosphate; Deoxythymidine 5'-monophosphate; Deoxyribosylthymine monophosphate; Deoxy TMP; 5-Methyl-dUMP; 5'-TMP; 5'-Thymidylic acid; 5'-dTMP

登记号

• CAS号: 365-07-1
• PubChem SID: 46504719; 160964879
• PubChem CID: 9700

理论计算性质

JChem

• Acid pKa: 1.2327578
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.682989
• LogD (pH = 7.4): -4.7672625
• Log P: -1.2426196
• 摩尔折射率: 66.2849 cm^3
• 极化性: 26.567314 Å^3
• 极化表面积: 145.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.37
• LOG S: -1.68
• 溶解度: 6.78e+00 g/l

详细说明

DrugBank - DB01643

• Drug Groups: experimental
• Description: 5-Thymidylic acid. A thymine nucleotide containing one phosphate group esterified to the deoxyribose moiety.