1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-ca...

基本信息

化学结构

分子式

C₂₁H₂₇BrN₇O₁₇P₃

分子量

822.301063

精确质量

820.98596433

电荷

InChI

InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14+,15+,19+,20+/m0/s1

InChIKey

MDKMTCCUJSRQGW-ZDYBBARQSA-N

Canonic Smiles

O[C@@H]1[C@@H](O)[C@@H](O[C@H]1[n+]1cccc(c1)C(=O)N)COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)n1c(Br)nc2c1ncnc2N)O)[O-]

Isomeric Smiles

NC(=O)c1ccc[n+](c1)[C@@H]1O[C@@H](COP(=O)([O-])O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2c(Br)nc3c2ncnc3N)[C@H](O)[C@H]1O

计算属性

JChem

Acid pKa

0.651389

质子受体

质子供体

LogD (pH = 5.5)

-12.685275

LogD (pH = 7.4)

-14.456213

Log P

-9.351633

摩尔折射率

159.3729

极化性

63.979534

极化表面积

367.62

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

-0.4

LOG S

-2.31

溶解度

4.28e+00 g/l

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

别名

Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate

IUPAC传统名

1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium

名称和标识

数据登录号

PubChem SID

46506551160967032

PubChem CID

46936845

数据登录号

化合物性质

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