[(2R,3S,4R,5R)-5-[6-azanyl-8-[4-bromanyl-2,3-bis(oxidanylidene)butyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Systemtic Name: [(2R,3S,4R,5R)-5-[6-azanyl-8-[4-bromanyl-2,3-bis(oxidanylidene)butyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate Openeye Name: [(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxo-butyl)sulfanyl-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate CAS Name: [(2R,3S,4R,5R)-5-[6-amino-8-[(4-bromo-2,3-dioxobutyl)thio]-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methyl phosphono hydrogen phosphate IUPAC Name: [(2R,3S,4R,5R)-5-[6-amino-8-(4-bromo-2,3-dioxobutyl)sulfanylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate Traditional Name: [(2R,3S,4R,5R)-5-[6-amino-8-[(4-bromo-2,3-diketo-butyl)thio]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate Formula: C14H18BrN5O12P2S MolecularWeight: 622.235542

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Descriptors Computed from Structure

Canonical SMILES:

C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)SCC(=O)C(=O)CBr

Isomeric SMILES

C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)SCC(=O)C(=O)CBr

InChI

InChI=1S/C14H18BrN5O12P2S/c15-1-5(21)6(22)3-35-14-19-8-11(16)17-4-18-12(8)20(14)13-10(24)9(23)7(31-13)2-30-34(28,29)32-33(25,26)27/h4,7,9-10,13,23-24H,1-3H2,(H,28,29)(H2,16,17,18)(H2,25,26,27)/t7-,9-,10-,13-/m1/s1