AC1L4VUH

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

Also Known As: (3-(4-Bromoacetylpyridinio)propyl)adenosine pyrophosphate|[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[4-(2-bromoacetyl)pyridin-1-ium-1-yl]propyl phosphate|5'-o-{[({3-[4-(bromoacetyl)pyridinium-1-yl]propoxy}phosphinato)oxy](hydroxy)phosphoryl}adenosine|Adenosine 5'-(trihydrogen diphosphate), mono(3-(4-(bromoacetyl)pyridinio)propyl) ester, hydroxide, inner salt|Adenosine 5'-(trihydrogen diphosphate), P'-(3-(4-(bromoacetyl)pyridinio)propyl) ester, inner salt|Adenosine 5a(2)-(trihydrogen diphosphate), Pa(2)-[3-[4-(bromoacetyl)pyridinio]propyl] ester, inner salt

Molecular Formula	C20H25BrN6O11P2
Molecular Weight	666.024 g/mol
LogP	-2.6
Topological Polar Surface Area	245.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	15
Rotatable Bonds	13
Exact Mass	666.024
Monoisotopic Mass	666.024
Heavy Atoms	40
Complexity	958.0

Chemical Identifiers

CAS Number	36097-68-4
SMILES	C1=C[N+](=CC=C1C(=O)CBr)CCCOP(=O)([O-])OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChIKey	TVGJSGTUHNIVQU-WVSUBDOOSA-N