[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3',5'-dinitro-6-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-bis(oxidanidyl)azanium

Systemtic Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3',5'-dinitro-6-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-bis(oxidanidyl)azanium Openeye Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]-3',5'-dinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-dioxido-ammonium CAS Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-3',5'-dinitro-1'-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]ylidene]-dioxidoammonium IUPAC Name: [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-3',5'-dinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-dioxidoazanium Traditional Name: [(3aR,4R,6R,6aR)-4-adenin-9-yl-6-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]-3',5'-dinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-dioxido-ammonium Formula: C16H16N8O19P3- MolecularWeight: 717.261723

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C2(C(=CC1=[N+]([O-])[O-])[N+](=O)[O-])OC3C(OC(C3O2)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-]

Isomeric 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=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1/t7-,11-,12-,15-/m1/s1