AC1NRC91

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-oxopropyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Also Known As: NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT|[(2R,3S,4R,5R)-5-(4-acetonyl-3-carbamoyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate|[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-oxopropyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate|1-((2R,3R,4S,5R)-5-((((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)oxidophosphoryl)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)-3-carbamoyl-4-(2-oxopropyl)pyridin-1-ium|NAE

Molecular Formula	C24H31N7O15P2
Molecular Weight	719.1353 g/mol
LogP	-3.5164
Topological Polar Surface Area	338.16 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	18
Rotatable Bonds	13
Exact Mass	719.1353
Monoisotopic Mass	719.1353
Heavy Atoms	48
Complexity	1795.2651

Chemical Identifiers

CAS Number	63293-11-8
SMILES	CC(=O)CC1=C(C=[N+](C=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)O)C(=O)N