sodium [(3aR,4R,6R,6aR)-4-(6-aminopurin-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]methanolate

Systemtic Name: sodium [(3aR,4R,6R,6aR)-4-(6-aminopurin-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]methanolate Openeye Name: sodium [(3aR,4R,6R,6aR)-4-(6-aminopurin-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]methanolate CAS Name: sodium [(3aR,4R,6R,6aR)-4-(6-aminopurin-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]methanolate IUPAC Name: sodium [(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]methanolate Traditional Name: sodium [(3aR,4R,6R,6aR)-4-adenin-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]methanolate Formula: C16H13N8NaO10 MolecularWeight: 500.31179

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1=C(C=C(C2(C1[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C4N=CN=C5N)C[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+]

InChI

InChI=1S/C16H13N8O10.Na/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(3-25)32-15)33-16(34-12)8(23(28)29)1-6(22(26)27)2-9(16)24(30)31;/h1-2,4-5,7-8,11-12,15H,3H2,(H2,17,18,19);/q-1;+1/t7-,8?,11-,12-,15-,16?;/m1./s1