beta,beta'-monochloromethylene diadenosine 5',5'''-P(1),P(4)-tetraphosphate

[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]-chloromethyl]phosphonic acid

Also Known As: Appchcl-ppa|[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]-chloromethyl]phosphonic acid|beta,beta'-Monochloromethylene diadenosine 5',5'''-P(1),P(4)-tetraphosphate|5'-Adenylic acid, 5'-P:5'''-P'-dianhydride with (chloromethylene)bis(phosphonic acid)|beta,beta/'-monochloromethylene diadenosine 5/',5/'/'/'-P(1),P(4)-tetraphosphate

Molecular Formula	C21H29ClN10O18P4
Molecular Weight	868.03 g/mol
LogP	-1.7706
Topological Polar Surface Area	424.74 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	21
Rotatable Bonds	14
Exact Mass	868.03
Monoisotopic Mass	868.03
Heavy Atoms	54
Complexity	2228.1606

Chemical Identifiers

CAS Number	116371-34-7
SMILES	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(C(P(=O)(O)O)Cl)O)O)O)N