8-(furan-2-ylmethylamino)-3-methyl-7-[(2S)-3-(4-nitrophenyl)-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 8-(furan-2-ylmethylamino)-3-methyl-7-[(2S)-3-(4-nitrophenyl)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(2-furylmethylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenyl)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(2-furanylmethylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenyl)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(furan-2-ylmethylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenyl)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(2-furfurylamino)-7-[(2S)-2-hydroxy-3-(4-nitrophenyl)propyl]-3-methyl-xanthine Formula: C20H20N6O6 MolecularWeight: 440.4094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)CC(CC4=CC=C(C=C4)[N+](=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CO3)C[C@H](CC4=CC=C(C=C4)[N+](=O)[O-])O

InChI

InChI=1S/C20H20N6O6/c1-24-17-16(18(28)23-20(24)29)25(19(22-17)21-10-15-3-2-8-32-15)11-14(27)9-12-4-6-13(7-5-12)26(30)31/h2-8,14,27H,9-11H2,1H3,(H,21,22)(H,23,28,29)/t14-/m0/s1