3-Pyridinealdehyde adenine dinucleotide

[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Also Known As: 3-Pyridinealdehyde-NAD|3-Pyridine aldehyde-DPN|Pyridine 3-aldehyde NAD|3-Pyridinealdehyde nad|(Pyridine-3-aldehyde)AD|3-Pyridinealdehyde adenine dinucleotide|3-Pyridinealdehyde-DPN|Adenine-nicotinaldehyde dinucleotide|Nicotinaldehyde-adenine dinucleotide|3-Formylpyridine-adenine dinucleotide|Pyridine-3-aldehyde-adenine dinucleotide|Pyridinecarbaldehyde adenine dinucleotide|Pyridine-3-aldehyde diphosphopyridine nucleotide|Diphosphopyridine nucleotide, nicotinaldehyde analog|Adenosine 5'-(trihydrogen diphosphate), inner salt|Diphosphopyridine nucleotide, 3-pyridinecarboxaldehyde analog|[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-formylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate|Pyridinium, hydroxide, 5'.fwdarw.5'-ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt

Molecular Formula	C21H27N6O14P2+
Molecular Weight	649.106 g/mol
LogP	-5.3
Topological Polar Surface Area	292.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	18
Rotatable Bonds	11
Exact Mass	649.106
Monoisotopic Mass	649.106
Heavy Atoms	43
Complexity	1080.0

Chemical Identifiers

CAS Number	86-07-7
SMILES	C1=CC(=C[N+](=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)O)C=O
InChIKey	SZBYQPGZRAWXKJ-UHFFFAOYSA-O