{[(2R,3R,5R)-5-[4-amino-2-oxo-1,2-dihydro(1,3,5-15N3)-1,3,5-triazin-1-yl]-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase编号: 160927
• 分子式: C8H13N4O7P
• 平均质量: 312.15881659
• 单一同位素质量: 312.04032498
• SMILES: [C@H]1(C[C@@H](O[C@@H]1COP(=O)(O)O)[15n]1c(=O)[15n]c([15n]c1)[15NH2])O
• Canonical SMILES: O[C@@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)[15n]1c[15n]c([15n]c1=O)[15NH2]
• InChI: InChI=1S/C8H13N4O7P/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(19-6)2-18-20(15,16)17/h3-6,13H,1-2H2,(H2,9,11,14)(H2,15,16,17)/t4-,5-,6-/m1/s1/i9+1,10+1,11+1,12+1
• InChIKey: JQHZISUSXMJEPR-LTMNYYGGSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,5R)-5-[4-amino-2-oxo-1,2-dihydro(1,3,5-^1^5N₃)-1,3,5-triazin-1-yl]-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC传统名: [(2R,3R,5R)-5-[4-amino-2-oxo(1,3,5-^1^5N₃)-1,3,5-triazin-1-yl]-3-hydroxyoxolan-2-yl]methoxyphosphonic acid
• 别名: 4-Amino-1-(2-deoxy-5-O-phosphono-β-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one-15N4; 5-Aza-2'-deoxy Cytidine-15N4 5'-Monophosphate

登记号

• PubChem SID: 162255062
• PubChem CID: 71313543

理论计算性质

• Acid pKa: 1.2450982
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -4.72846
• LogD (pH = 7.4): -5.8117256
• Log P: -2.4727328
• 摩尔折射率: 61.5554 cm^3
• 极化性: 24.589376 Å^3
• 极化表面积: 167.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A796962

A labelled metabolite of Azadeoxycytidine (A796950), as neoplasm inhibitor.

参考文献

• Cihak, A., et al.: Eur. J. Cancer, 14, 117 (1978)