[[(4R,6R)-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]methoxy-oxidanyl-phosphoryl] hydrogen phosphate

Systemtic Name: [[(4R,6R)-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]methoxy-oxidanyl-phosphoryl] hydrogen phosphate Openeye Name: [[(4R,6R)-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]methoxy-hydroxy-phosphoryl] hydrogen phosphate CAS Name: [[(4R,6R)-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]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name: [[(4R,6R)-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]methoxy-hydroxyphosphoryl] hydrogen phosphate Traditional Name: [[(4R,6R)-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]methoxy-hydroxy-phosphoryl] hydrogen phosphate Formula: C16H15N8O16P2- MolecularWeight: 637.281822

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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)COP(=O)(O)OP(=O)(O)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=C(C=C(C2(C1[N+](=O)[O-])OC3[C@H](O[C@H](C3O2)N4C=NC5=C4N=CN=C5N)COP(=O)(O)OP(=O)(O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/p-1/t7-,8?,11?,12?,15-,16?/m1/s1