CAS 147202-92-4|[(2-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-3-yl)oxy]...

基本信息

化学结构

分子式

C₁₉H₂₅N₇NaO₁₅P₂

分子量

676.376992

精确质量

676.07815568

电荷

InChI

InChI=1S/C19H25N7O15P2.Na/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31;/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34);

InChIKey

GAPYXTQZKWZNFQ-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(C(C1OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1ncnc2N.[Na]

Isomeric Smiles

c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)OC1C(OC(C1O)n1cnc2c1ncnc2N)CO)OP(=O)(O)O)O.[Na]

计算属性

JChem

Acid pKa

0.8262656

质子受体

质子供体

LogD (pH = 5.5)

-8.824663

LogD (pH = 7.4)

-10.069655

Log P

-6.224255

摩尔折射率

133.728

极化性

53.401276

极化表面积

320.7

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

IUPAC传统名

{2-[({[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-3-yl}oxyphosphonic acid sodium

IUPAC标准名

[(2-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-3-yl)oxy]phosphonic acid sodium

别名

Adenylyl(3′→5′)uridine 3′-monophosphate sodium salt

名称和标识

数据登录号

MDL号

CAS号

PubChem CID

PubChem SID