CAS 53-85-0|DRB|(2R,3R,4S,5R)-2-(5,6-dichloro-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol|(2R,3R,4S,5R)-2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol|5,6-DIC...

基本信息

化学结构

分子式

C₁₂H₁₂Cl₂N₂O₄

分子量

319.14068

精确质量

318.01741223

电荷

InChI

InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1

InChIKey

XHSQDZXAVJRBMX-DDHJBXDOSA-N

Canonic Smiles

OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl

Isomeric Smiles

c12cc(Cl)c(Cl)cc1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

计算属性

JChem

Acid pKa

12.455603

质子受体

质子供体

LogD (pH = 5.5)

0.7447811

LogD (pH = 7.4)

0.9050076

Log P

0.9076422

摩尔折射率

71.1744

极化性

29.581772

极化表面积

87.74

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

1.01

LOG S

-2.09

溶解度

2.59e+00 g/l

数据来源

名称和标识

别名

DRB5,6-DICHLOROBENZIMIDAZOLE RIBOSIDE5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole5,6-Dichlorobenzimidazole riboside5,6-Dichloro-1-β-D-ribofuranosylbenzimidazole5,6-Dichlorobenzimidazole 1-β-D-ribofuranoside

IUPAC传统名

(2R,3R,4S,5R)-2-(5,6-dichloro-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

IUPAC标准名

(2R,3R,4S,5R)-2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

名称和标识

数据登录号

PubChem CID

5894

PubChem SID

160969510248618012427836199444944

CAS号

53-85-0