Tnp-ATP(5-)

[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

Also Known As: Mgtnp-ATP|Tnp-ATP|TNP-ATP(5-)|2',3'-O-(2,4,6-Trinitrophenyl)-ATP|2',3'-O-(2,4,6-Trinitrophenyl)adenosine 5'-triphosphate|[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-5'-dioxidoazaniumylidene-1',3'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate|Spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole], adenosine 5'-(tetrahydrogen triphosphate) deriv.|2',3'-O-(2,4,6-trinitrocyclohexadienide-1,1-diyl)adenosine 5'-triphosphate|Adenosine 5'-(tetrahydrogen triphosphate), 2'(or 3')-O-(2,4,6-trinitrophenyl)-|[[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3'-dioxidoazaniumylidene-1',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate|Adenosine 5'-(tetrahydrogen triphosphate), 2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, ion(5-) (9CI)|adenosine, 2',3'-O-(2,4-dinitro-6-aci-nitro-2,4-cyclohexadien-1-ylidene)-, 5'-(tetrahydrogen triphosphate), ion(5-)

Molecular Formula	C16H12N8O19P3-5
Molecular Weight	712.9432 g/mol
LogP	-6.6
Topological Polar Surface Area	406.0 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	23
Rotatable Bonds	7
Exact Mass	712.9432
Monoisotopic Mass	712.9432
Heavy Atoms	46
Complexity	1460.0

Chemical Identifiers

CAS Number	61368-63-6
SMILES	C1=C(C2(C(=CC1=[N+]([O-])[O-])[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[N+](=O)[O-]
InChIKey	LQZBDVDATBCNNN-UHEGPQQHSA-J