Spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole], 5'-adenylic acid deriv.

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate

Also Known As: 2',3'-O-Picryladenosine 5'-phosphate ion(1-)|2'-O-(2,4,6-Trinitrophenyl)-5'-adenylic acid|3'-O-(2,4,6-Trinitrophenyl)-5'-adenylic acid|Spiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole], 5'-adenylic acid deriv.|2'(or 3')-O-(2,4,6-Trinitrophenyl)-5'-adenylic acid|2',3'-O-(2,4,6-Trinitro-2,4-cyclohexadien-1-ylidene)-5'-adenylic acid|5'-O-(Hydroxyphosphinato)-2',3'-O-(2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl)adenosine|[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl hydrogen phosphate|5'-Adenylic acid, 2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, ion(1-) (9CI)|adenosine, 2',3'-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-, 5'-(dihydrogen phosphate), ion(1-)

Molecular Formula	C16H14N8O13P-
Molecular Weight	557.0418 g/mol
LogP	-2.7
Topological Polar Surface Area	304.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	17
Rotatable Bonds	4
Exact Mass	557.0418
Monoisotopic Mass	557.0418
Heavy Atoms	38
Complexity	1130.0

Chemical Identifiers

CAS Number	97902-38-0
SMILES	C1=C(C=C(C2(C1[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)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIKey	GPCDUYSOKJJUAN-DIBLVGDCSA-M