[[(3aR,6R,6aR)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Systemtic Name: [[(3aR,6R,6aR)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate Openeye Name: [[(3aR,6R,6aR)-4-(2-amino-6-oxo-3H-purin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate CAS Name: [[(3aR,6R,6aR)-4-(2-amino-6-oxo-3H-purin-9-yl)-1',3',5'-trinitro-6-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name: [[(3aR,6R,6aR)-4-(2-amino-6-oxo-3H-purin-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]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate Traditional Name: [[(3aR,6R,6aR)-4-(2-amino-6-keto-3H-purin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate Formula: C16H17N8O20P3 MolecularWeight: 734.269063

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C2(C1[N+](=O)[O-])OC3C(OC(C3O2)N4C=NC5=C4NC(=NC5=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=C(C=C(C2(C1[N+](=O)[O-])O[C@@H]3[C@H](OC([C@@H]3O2)N4C=NC5=C4NC(=NC5=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H17N8O20P3/c17-15-19-12-9(13(25)20-15)18-4-21(12)14-11-10(6(40-14)3-39-46(35,36)44-47(37,38)43-45(32,33)34)41-16(42-11)7(23(28)29)1-5(22(26)27)2-8(16)24(30)31/h1-2,4,6-7,10-11,14H,3H2,(H,35,36)(H,37,38)(H2,32,33,34)(H3,17,19,20,25)/t6-,7?,10-,11-,14?,16?/m1/s1