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

Systemtic Name: 3-methyl-7-[(2R)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]-8-(3-oxidanylpropylamino)purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-8-(3-hydroxypropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-8-(3-hydroxypropylamino)-3-methyl-xanthine Formula: C18H22N6O7 MolecularWeight: 434.40328

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H22N6O7/c1-22-15-14(16(27)21-18(22)28)23(17(20-15)19-7-2-8-25)9-12(26)10-31-13-5-3-11(4-6-13)24(29)30/h3-6,12,25-26H,2,7-10H2,1H3,(H,19,20)(H,21,27,28)/t12-/m1/s1