sodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-({[hydroxy({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl phosphate

• ChemBase编号: 131950
• 分子式: C29H38N7NaO18P2
• 平均质量: 857.585412
• 单一同位素质量: 857.16462495
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1cc(c(=O)[nH]c1=O)C)OP(=O)([O-])OCC1C(CC(O1)n1ccc(nc1=O)N)O.[Na+]
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1ccc(nc1=O)N)[O-])n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O.[Na+]
• InChI: InChI=1S/C29H39N7O18P2.Na/c1-13-8-35(28(42)32-25(13)39)23-6-16(18(10-37)50-23)53-56(46,47)49-12-20-17(7-24(52-20)36-9-14(2)26(40)33-29(36)43)54-55(44,45)48-11-19-15(38)5-22(51-19)34-4-3-21(30)31-27(34)41;/h3-4,8-9,15-20,22-24,37-38H,5-7,10-12H2,1-2H3,(H,44,45)(H,46,47)(H2,30,31,41)(H,32,39,42)(H,33,40,43);/q;+1/p-1
• InChIKey: FEGPOODZSAKRAM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-({[hydroxy({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphoryl]oxy}methyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl phosphate
• IUPAC传统名: sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[({hydroxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl phosphate
• 别名: Thymidylyl(3′→5′)thymidylyl(3′→5′)-2′-deoxycytidine disodium salt

登记号

• CAS号: 108347-86-0
• MDL号: MFCD00057459
• PubChem SID: 162226227
• PubChem CID: 71308498

理论计算性质

• Acid pKa: 1.569135
• 质子受体: 16
• 质子供体: 6
• LogD (pH = 5.5): -7.2961774
• LogD (pH = 7.4): -7.34361
• Log P: -2.7558334
• 摩尔折射率: 176.9242 cm^3
• 极化性: 71.41974 Å^3
• 极化表面积: 340.01 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3