5-(3-Carboxy-3-hydroxypropyl)nicotinamide adenine dinucleotide

(2S)-4-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-carbamoylpyridin-1-ium-3-yl]-2-hydroxybutanoate

Also Known As: S-Lac-NAD|KST-1A8316|5-(3-Carboxy-3-hydroxypropyl)nicotinamide adenine dinucleotide|(2s)-4-[1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-5-carbamoyl-pyridin-1-ium-3-yl]-2-hydroxy-butanoate|(3s)-5-(3-Carboxy-3-Hydroxypropyl) Nicotinamide-Adenine-Dinucleotide|(2S)-4-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-carbamoylpyridin-1-ium-3-yl]-2-hydroxybutanoate|(2S)-4-{1-[(2R,3R,4S,5R)-5-({[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-5-carbamoylpyridin-1-ium-3-yl}-2-hydroxybutanoate|Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-5-(3-carboxy-3-hydroxypropyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt, (S)-|Adenosine--5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-5-(3-carboxy-3-hydroxypropyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt, (S)-

Molecular Formula	C25H33N7O17P2
Molecular Weight	765.1408 g/mol
LogP	-5.7
Topological Polar Surface Area	379.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	21
Rotatable Bonds	14
Exact Mass	765.1408
Monoisotopic Mass	765.1408
Heavy Atoms	51
Complexity	1340.0

Chemical Identifiers

CAS Number	80353-43-1
SMILES	C1=C(C=[N+](C=C1C(=O)N)[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)O)CC[C@@H](C(=O)[O-])O
InChIKey	PLMTVPOYALSQOL-AMUFZZJCSA-N