benzo-ATP

[[(2R,3S,4R,5R)-5-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Also Known As: Linear benzo-ATP|Benzo-ATP|Benzo-adenosine triphosphate|[[(2R,3S,4R,5R)-5-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate|3-[5-o-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-|A-d-ribofuranosyl]-3h-imidazo[4,5-g]quinazolin-8-amine|3H-Imidazo(4,5-g)quinazolin-8-amine, 3-(5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-ribofuranosyl)-|1-(8-amino-imidazo[4,5-g]quinazolin-3-yl)-O5-(tetrahydroxy-[1]triphosphoryl)-EC-D-1-deoxy-ribofuranose|3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosyl]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-imine|3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-imine

Molecular Formula	C14H18N5O13P3
Molecular Weight	557.0114 g/mol
LogP	-4.7
Topological Polar Surface Area	279.0 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	17
Rotatable Bonds	8
Exact Mass	557.0114
Monoisotopic Mass	557.0114
Heavy Atoms	35
Complexity	926.0

Chemical Identifiers

CAS Number	6310-68-5
SMILES	C1=C2C(=CC3=C1N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CN=C2N
InChIKey	GQKSSPZWXCSSJT-HKUMRIAESA-N