Acetylpyridine adenine dinucleotide
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
Molecular Identity
Acetylpyridine adenine dinucleotide
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
PubChem CID: 123926
3-acetylpyridine adenine dinucleotide is an organic molecular entity.
2D Structure
Properties
C22H28N6O14P2
Molecular Formula
662.40
Molecular Weight
g/mol
662.1139
Exact Mass
Da
-5.2
XLogP
Drug-like (Lipinski: < 5)
295
TPSA
May have limited oral absorption
6
H-Bond Donors
18
H-Bond Acceptors
1120
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)C1=C[N+](=CC=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)OIsomeric SMILES
SMILES: CC(=O)C1=C[N+](=CC=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)OSynonyms(20)
3-acetylpyridine adenine dinucleotide86-08-8APADAcetylpyridine adenine dinucleotideAPADHDTXSID9010189803-Acetyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'ester3-acetyl-NADRefChem:92830DTXCID601476987201-649-43-acetyl-1-((2R,3R,4S,5R)-5-(((((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methyl phosphonato)oxy)(hydroxy)phosphoryl)oxy)methyl)-3,4-dihydroxyoxolan-2-yl)-1??-pyridin-1-ylium3-Acetylpyridine-DPN(3-Acetylpyridine)ADMFCD00078882
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Acetylpyridine adenine dinucleotide
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