[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-...

基本信息

化学结构

分子式

C₂₈H₃₆N₁₀O₁₅P₂

分子量

814.590962

精确质量

814.18368376

电荷

InChI

InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16-,17+,20-,21+,22-,27-/m1/s1

InChIKey

UXOZEHHQWXVTPI-KEJZVSMNSA-N

Canonic Smiles

O=c1[nH]c(=O)c2c(n1)n(C[C@H]([C@H]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(n2)cc(c(c1)N(C)C)C

Isomeric Smiles

CN(C)c1cc2c(cc1C)nc1c(=O)[nH]c(=O)nc1n2C[C@@H](O)[C@@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2N

计算属性

JChem

Acid pKa

1.7834013

质子受体

质子供体

LogD (pH = 5.5)

-7.3065586

LogD (pH = 7.4)

-8.358016

Log P

-6.196467

摩尔折射率

186.8182

极化性

71.12163

极化表面积

359.66

可自由旋转的化学键

里宾斯基五规则

false

ALOGPS 2.1

Log P

-0.71

LOG S

-2.27

溶解度

4.34e+00 g/l

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy})phosphinic acid

IUPAC传统名

{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxyphosphinic acid

别名

8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide

名称和标识

数据登录号

PubChem SID

46506647160966602

PubChem CID

46936695

数据登录号

化合物性质

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