Nadide (JAN/USAN/INN)
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
- 単同位体質量
- 664.11694759
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:1092229NAD+NAD cation151411-04-0NAD(+)Nicotinamide-Adenine-DinucleotideAdenine Dinucleotide, Dihydronicotinamide865-05-4SR-05000001677Nadide [USAN:BAN:INN:JAN][[(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 phosphate
名称をさらに表示
NAJTXESpectrum_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_001056
データベース識別子
- PubChem CID
- 5893
- ChEMBL
CHEMBL3039307- ChEBI
CHEBI:15846- Nikkaji
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
- 形式電荷
- 1
- 複雑度
- 1,130
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section
241.93 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
223.5 Ų [M+Na]+
関連反応
42 件
化合物ノート
読み込み中…