Nadide (JAN/USAN/INN)

HCID 5893

基本情報

標準SMILES
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-O
分子式
C21H28N7O14P2+
平均分子量
664.4 g/mol

概要

NAD(+) is the oxidised form of nicotinamide adenine dinucleotide found in all living cells. In metabolism, NAD+ is involved in redox reactions, carrying electrons from one reaction to another. It has a role as a cofactor, a mouse metabolite and an Escherichia coli metabolite. It is a NAD and a NAD(P)(+). It is functionally related to a deamido-NAD(+). It is a conjugate acid of a NAD zwitterion and a NAD(1-).

名称と識別子

優先名称
Nadide (JAN/USAN/INN)
IUPAC
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

名称と別名

Nadide (JAN/USAN/INN)RefChem:1092229151411-04-0NAD(+)Nicotinamide-Adenine-Dinucleotidebeta-nicotinamide adenine dinucleotideAdenine Dinucleotide, DihydronicotinamideSR-05000001677Nadide [USAN:BAN:INN:JAN]NAD cation[[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-ph osphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphateNAJ
名称をさらに表示
TXESpectrum_000973[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate9JMAdenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner saltPrestwick3_000741Spectrum2_001056Spectrum3_000511

データベース識別子

PubChem CID
5893
ChEMBL
CHEMBL3039307
ChEBI
CHEBI:15846
Nikkaji
J1.070.504E

物性

構造計算による物性

XLogP
-5.9
極性表面積
318 Ų
水素結合供与体数
8
水素結合受容体数
18
回転可能結合数
11
重原子数
44

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section · 2 件

241.93 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

227.7 Ų [M+H]+

関連反応

42 件

関連ノート

読み込み中…