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

Systemtic Name: 3-methyl-7-[(2R)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]-8-(propylamino)purine-2,6-dione Openeye Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(propylamino)purine-2,6-dione CAS Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(propylamino)purine-2,6-dione IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(propylamino)purine-2,6-dione Traditional Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-(propylamino)xanthine Formula: C18H22N6O6 MolecularWeight: 418.40388

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCNC1=NC2=C(N1CC(COC3=CC=C(C=C3)[N+](=O)[O-])O)C(=O)NC(=O)N2C

Isomeric SMILES

CCCNC1=NC2=C(N1C[C@H](COC3=CC=C(C=C3)[N+](=O)[O-])O)C(=O)NC(=O)N2C

InChI

InChI=1S/C18H22N6O6/c1-3-8-19-17-20-15-14(16(26)21-18(27)22(15)2)23(17)9-12(25)10-30-13-6-4-11(5-7-13)24(28)29/h4-7,12,25H,3,8-10H2,1-2H3,(H,19,20)(H,21,26,27)/t12-/m1/s1