CAS 6001-14-5|CAIR|5-amino-1-(5-<i>O</i>-phosphono-β-D-ribofuranosyl)-1<i>H</i>-imidazole-4-carboxylic acid|5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-...

基本信息

化学结构

分子式

C₉H₁₄N₃O₉P

分子量

339.195921

精确质量

339.04676567

电荷

InChI

InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1

InChIKey

XFVULMDJZXYMSG-ZIYNGMLESA-N

Canonic Smiles

O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=O)O)COP(=O)(O)O

Isomeric Smiles

O=P(O)(O)OC[C@H]1O[C@@H](n2cnc(C(=O)O)c2N)[C@H](O)[C@@H]1O

计算属性

JChem

LogD (pH = 7.4)

-7.19

LogD (pH = 5.5)

-5.60

Log P

-3.76

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

1.17

极化表面积

197.59

极化性

28.30

摩尔折射率

67.32

LOG S

0.26

数据来源

学术数据

Wikipedia

5'-Phosphoribosyl-4-carboxy-5-aminoimidazole

数据来源

名称和标识

别名

CAIR5-amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazole-4-carboxylic acidCarboxyaminoimidazole ribotideCarboxyaminoimidazole ribonucleotide5'-Phosphoribosyl-4-carboxy-5-aminoimidazole1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate5'-Phosphoribosyl-4-carboxy-5-aminoimidazole5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate

IUPAC标准名

5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazole-4-carboxylic acid

IUPAC传统名

5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazole-4-carboxylic acid carboxyaminoimidazole ribotide

名称和标识

数据登录号

PubChem CID

165388

Chemspider ID

144983

CHEBI ID

28413CHEBI:28413CHEBI:18968CHEBI:575CHEBI:12103