3-Aminopyridine-1,N(6)-ethenoadenine dinucleotide phosphate

[(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] phosphate

Also Known As: AADP|3-Aminopyridine-1,N(6)-ethenoadenine dinucleotide phosphate|[(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yl-4-phosphonooxyoxolan-2-yl]methoxy]phosphoryl] phosphate|Pyridinium, 3-amino-1-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-, P'-5'-ester with 3-(2-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo(2,1-i)purine, inner salt|Pyridinium, 3-amino-1-(5-O-(hydroxy(phosphonooxy)phosphinyl)-beta-D-ribofuranosyl)-, P'->5'-ester with 3-(2-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo(2,1-i)purine, innner salt

Molecular Formula	C22H28N7O16P3
Molecular Weight	739.08057 g/mol
LogP	-5.4
Topological Polar Surface Area	329.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	20
Rotatable Bonds	12
Exact Mass	739.08057
Monoisotopic Mass	739.08057
Heavy Atoms	48
Complexity	1280.0

Chemical Identifiers

CAS Number	87865-72-3
SMILES	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=C4N=CN6C5=NC=C6)OP(=O)(O)O)O)O)O)N
InChIKey	KJYUBJHMKOUNIF-RBEMOOQDSA-N