Aza-epsilon-ATP

[[(2R,3S,4R,5R)-5-(3,5,7,8,9,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Also Known As: Aza-epsilon-ATP|Aza-ATP|2-Aza-1,N6-etheno ATP|2-Aza-1,N6-etheno-adenosine triphosphate|1,N(6)-Etheno-2-aza-adenosine triphosphate|(3R,4S)-3,4-Dimethyl-[1,2]dioxetane|[[(2R,3S,4R,5R)-5-(3,5,7,8,9,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate|1-diimidazo[1,2-c:4',5'-e][1,2,3]triazin-3-yl-O5-(tetrahydroxy-[1]triphosphoryl)-|A-D-1-deoxy-ribofuranose|3-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosyl]-3H-diimidazo[1,2-c:4',5'-e][1,2,3]triazine|3-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-3H-diimidazo[1,2-c:4',5'-e][1,2,3]triazine|3H-Diimidazo(1,2-c:4',5'-e)(1,2,3)triazine, 3-(5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-ribofuranosyl)-

Molecular Formula	C11H15N6O13P3
Molecular Weight	531.99097 g/mol
LogP	-5.8
Topological Polar Surface Area	270.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	17
Rotatable Bonds	8
Exact Mass	531.99097
Monoisotopic Mass	531.99097
Heavy Atoms	33
Complexity	879.0

Chemical Identifiers

CAS Number	90-91-5
SMILES	C1=CN2C(=N1)C3=C(N=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChIKey	WRRKCDBMZMTATQ-IOSLPCCCSA-N