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

• ChemBase编号: 4227
• 分子式: C10H13N2O7P
• 平均质量: 304.193181
• 单一同位素质量: 304.0460374
• SMILES: OP(=O)(O)OC[C@H]1O[C@H](C=C1)n1cc(C)c(=O)[nH]c1=O
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)COP(=O)(O)O
• InChI: InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
• InChIKey: XLPGURCDSRIXFL-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,5R)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy}phosphonic acid
• IUPAC传统名: cTMP
• 别名: 2',3'-dehydro-2',3'-deoxy-thymidine 5'-monophosphate; 2',3'-dideoxy-2',3-didehydrothymidine 5'-monophosphate; Cyclic tmp; cTMP; d4TMP; 3',5'-Cyclic dtmp; D4T-MP; Cyclic 3',5'-thymidine monophosphate; cyclic 3',5'-thymidine monophosphate

登记号

• PubChem SID: 46508608; 160967659
• PubChem CID: 461278

理论计算性质

JChem

• Acid pKa: 1.2405522
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7944655
• LogD (pH = 7.4): -3.872989
• Log P: -0.35537213
• 摩尔折射率: 66.1892 cm^3
• 极化性: 25.591352 Å^3
• 极化表面积: 125.4 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: -0.98
• LOG S: -1.82
• 溶解度: 4.64e+00 g/l

详细说明

DrugBank - DB04672

Drug information: experimental