CAS 108347-86-0|Thymidylyl(3′→5′)thymidylyl(3′→5′)-2′-deoxycytidine disodium salt|sodium [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[({hydroxy[2-(hydroxymethyl)-5-(5-methy...

基本信息

化学结构

分子式

C₂₉H₃₈N₇NaO₁₈P₂

分子量

857.585412

精确质量

857.16462495

电荷

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

Canonic 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+]

Isomeric 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+]

计算属性

JChem

Acid pKa

1.569135

质子受体

质子供体

LogD (pH = 5.5)

-7.2961774

LogD (pH = 7.4)

-7.34361

Log P

-2.7558334

摩尔折射率

176.9242

极化性

71.41974

极化表面积

340.01

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

Thymidylyl(3′→5′)thymidylyl(3′→5′)-2′-deoxycytidine disodium salt

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

名称和标识

数据登录号

CAS号

MDL号

PubChem CID

PubChem SID

数据登录号

化合物性质