[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]phosphonic acid|2'-deoxyuridine 5'-alpha,beta-imido-diphosphate|2,4(1h,3h)-pyrimi...

基本信息

化学结构

分子式

C₉H₁₅N₃O₁₀P₂

分子量

387.177022

精确质量

387.02326696

电荷

InChI

InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8-/m1/s1

InChIKey

COFNIXBQVWFHTR-GKROBHDKSA-N

Canonic Smiles

O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(NP(=O)(O)O)O)n1ccc(=O)[nH]c1=O

Isomeric Smiles

O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(O)NP(=O)(O)O)n1ccc(=O)[nH]c1=O

计算属性

JChem

Acid pKa

1.064379

质子受体

质子供体

LogD (pH = 5.5)

-8.268105

LogD (pH = 7.4)

-9.7313175

Log P

-2.7891293

摩尔折射率

74.7505

极化性

30.102592

极化表面积

194.96

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

-1.28

LOG S

-1.71

溶解度

7.58e+00 g/l

数据来源

学术数据

数据来源

名称和标识

别名

2'-deoxyuridine 5'-alpha,beta-imido-diphosphate2,4(1h,3h)-pyrimidinedione, 1-[2-deoxy-5-o-[hydroxy(phosphonoamino)phosphinyl]-beta-d-erythro-pentofuranosyl]-

IUPAC标准名

[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)amino]phosphonic acid

IUPAC传统名

{[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}aminophosphonic acid

名称和标识

数据登录号

PubChem SID

16096674046506709

PubChem CID

46936740

数据登录号

化合物性质