Einecs 264-884-1

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

Also Known As: EINECS 264-884-1|nicotinamide adenine dinucleotide|beta-Nicotinamide adenine dinucleotide lithium salt|lithium;(2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate|Adenosine 5'-(trihydrogen diphosphate), 5',5' ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt, monolithium salt|Adenosine 5'-(trihydrogen diphosphate), 5'5' ester with 3-(aminocarbonyl)-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt, monolithium salt|lithium (2R,3S,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(3-carbamoylpyridin-1-ium-1-yl)oxolane-3,4-diolate

Molecular Formula	C21H26LiN7O14P2
Molecular Weight	669.1173 g/mol
LogP	-7.2759
Topological Polar Surface Area	323.92 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	16
Rotatable Bonds	11
Exact Mass	669.1173
Monoisotopic Mass	669.1173
Heavy Atoms	45
Complexity	1635.5385

Chemical Identifiers

CAS Number	64417-72-7
SMILES	[Li+].C1=CC(=C[N+](=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