3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate|3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7...

基本信息

化学结构

分子式

C₁₃H₂₁N₄O₁₁P

分子量

440.299801

精确质量

440.09444414

电荷

InChI

InChI=1S/C13H21N4O11P/c18-5-7(20)9(21)6(19)4-17-10-8(11(22)15-12(23)14-10)16(13(17)24)2-1-3-28-29(25,26)27/h6-7,9,18-21H,1-5H2,(H2,25,26,27)(H2,14,15,22,23)/t6-,7+,9+/m0/s1

InChIKey

KPHFGOGGKPGLTM-LKEWCRSYSA-N

Canonic Smiles

OC[C@H]([C@@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCOP(=O)(O)O)O)O)O

Isomeric Smiles

OC[C@@H](O)[C@H](O)[C@@H](O)Cn1c(=O)n(CCCOP(=O)(O)O)c2c1[nH]c(=O)[nH]c2=O

计算属性

JChem

Acid pKa

1.7637763

质子受体

质子供体

LogD (pH = 5.5)

-6.812364

LogD (pH = 7.4)

-7.5823765

Log P

-4.431656

摩尔折射率

101.6324

极化性

35.87785

极化表面积

229.43

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

-1.57

LOG S

-2.02

溶解度

4.20e+00 g/l

数据来源

学术数据

数据来源

名称和标识

别名

3-{2,6,8-Trioxo-9-[(2s,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate3-{2,6,8-Trioxo-9-[(2r,3s,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate3-{2,6,8-Trioxo-9-[(2r,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate3-{2,6,8-Trioxo-9-[(2s,3r,4r)-2,3,4,5-Tetrahydroxypentyl]-1,2,3,6,8,9-Hexahydro-7h-Purin-7-Yl}Propyl Dihydrogen Phosphate

IUPAC传统名

3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-1,3-dihydropurin-7-yl}propoxyphosphonic acid

IUPAC标准名

(3-{2,6,8-trioxo-9-[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}propoxy)phosphonic acid

名称和标识

数据登录号

PubChem CID

657024

PubChem SID

46505512465053724650511446508558160965492

数据登录号

化合物性质