8-(2-hydroxyethylamino)-3-methyl-7-[(2S)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(2-hydroxyethylamino)-3-methyl-7-[(2S)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(2-hydroxyethylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(2-hydroxyethylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(2-hydroxyethylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(2-hydroxyethylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-xanthine Formula: C17H20N6O7 MolecularWeight: 420.3767

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCO)CC(COC3=CC=C(C=C3)[N+](=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCO)C[C@@H](COC3=CC=C(C=C3)[N+](=O)[O-])O

InChI

InChI=1S/C17H20N6O7/c1-21-14-13(15(26)20-17(21)27)22(16(19-14)18-6-7-24)8-11(25)9-30-12-4-2-10(3-5-12)23(28)29/h2-5,11,24-25H,6-9H2,1H3,(H,18,19)(H,20,26,27)/t11-/m0/s1