{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4S,5S)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]ox...

基本信息

化学结构

分子式

C₁₉H₂₄N₇O₁₃P

分子量

589.406721

精确质量

589.11697049

电荷

InChI

InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1

InChIKey

DFYLLEBFVZTKHD-BWDUBGIRSA-N

Canonic Smiles

OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[P@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(=O)[nH]c1=O

Isomeric Smiles

Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)c(=O)[nH]1

计算属性

JChem

Acid pKa

2.0114381

质子受体

质子供体

LogD (pH = 5.5)

-6.680069

LogD (pH = 7.4)

-6.7270517

Log P

-4.5390987

摩尔折射率

124.2806

极化性

48.6348

极化表面积

289.85

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

-1.78

LOG S

-2.12

溶解度

4.47e+00 g/l

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4S,5S)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid

IUPAC传统名

[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2R,3R,4S,5S)-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid

别名

Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester

名称和标识

数据登录号

PubChem SID

46507020160967519

PubChem CID

46936994

数据登录号

化合物性质

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