CAS 27552-97-2|[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine|{[5-(4-amino-2-oxo-1,...

基本信息

化学结构

分子式

C₁₈H₂₇N₆O₁₃P

分子量

566.413141

精确质量

566.13737158

电荷

InChI

InChI=1S/C18H24N5O13P.H3N/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30;/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30);1H3

InChIKey

DSJMSCIPLSPGIG-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(C(C1OP(=O)(OCC1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)O)n1ccc(nc1=O)N.N

Isomeric Smiles

c1cn(c(=O)nc1N)C1C(C(C(O1)CO)OP(=O)(O)OCC1C(C(C(O1)n1ccc(=O)[nH]c1=O)O)O)O.N

计算属性

JChem

Acid pKa

1.838451

质子受体

质子供体

LogD (pH = 5.5)

-6.7945924

LogD (pH = 7.4)

-6.8180523

Log P

-4.530972

摩尔折射率

114.2043

极化性

45.785603

极化表面积

263.24

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC传统名

[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine

IUPAC标准名

{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine

别名

CpUCytidylyl(3′→5′)uridine ammonium salt

名称和标识

数据登录号

PubChem SID

MDL号

CAS号

PubChem CID