CAS 102783-44-8|Diguanosine triphosphate|G(5′)P3(5′]G|ammonium [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(...

基本信息

化学结构

分子式

C₂₀H₃₁N₁₁O₁₈P₃+

分子量

806.444323

精确质量

806.1061381

电荷

InChI

InChI=1S/C20H27N10O18P3.H3N/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36;/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36);1H3/p+1

InChIKey

ILRVEOIQOSPXRA-UHFFFAOYSA-O

Canonic Smiles

OC1C(COP(=O)(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2cnc3c2[nH]c(N)nc3=O)O)O)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O.[NH4+]

Isomeric Smiles

c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1cnc3c1[nH]c(nc3=O)N)O)O)O)O)[nH]c(nc2=O)N.[NH4+]

计算属性

JChem

Acid pKa

0.9007878

质子受体

质子供体

LogD (pH = 5.5)

-11.073415

LogD (pH = 7.4)

-11.758933

Log P

-4.44784

摩尔折射率

157.2151

极化性

61.961452

极化表面积

418.8

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

Diguanosine triphosphateG(5′)P3(5′]GP1,P3-Di(guanosine-5′) triphosphate ammonium salt

IUPAC传统名

ammonium [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

IUPAC标准名

ammonium {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

名称和标识

数据登录号

PubChem CID

PubChem SID

MDL号

CAS号

数据登录号

化合物性质