[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})p...

基本信息

化学结构

分子式

C₁₅H₂₃FN₂O₁₆P₂

分子量

568.2928452

精确质量

568.05068415

电荷

InChI

InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6+,8-,9-,10+,11-,12-,13-,14+/m1/s1

InChIKey

NGTCPFGWXMBZEP-IRCXUGDUSA-N

Canonic Smiles

OC[C@H]1O[C@@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)F

Isomeric Smiles

OC[C@H]1O[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H](O)[C@@H]1O

计算属性

JChem

Acid pKa

1.7111595

质子受体

质子供体

LogD (pH = 5.5)

-8.534434

LogD (pH = 7.4)

-8.854638

Log P

-4.1055164

摩尔折射率

104.7637

极化性

43.460922

极化表面积

271.31

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

-0.94

LOG S

-1.42

溶解度

2.17e+01 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-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid

IUPAC传统名

{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid

别名

Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-GalactoseUridine-5'-Monophosphate 2-Deoxy-2-Fluoro-Galactopyranosyl-Monophosphate Ester

名称和标识

数据登录号

PubChem SID

1609661344650915346506848

PubChem CID

46936545

数据登录号

化合物性质

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