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

Systemtic Name: 8-(cyclohexylamino)-3-methyl-7-[(2R)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpurine-2,6-dione Traditional Name: 8-(cyclohexylamino)-7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-xanthine Formula: C21H26N6O6 MolecularWeight: 458.46774

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)NC3CCCCC3)CC(COC4=CC=C(C=C4)[N+](=O)[O-])O

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NC3CCCCC3)C[C@H](COC4=CC=C(C=C4)[N+](=O)[O-])O

InChI

InChI=1S/C21H26N6O6/c1-25-18-17(19(29)24-21(25)30)26(20(23-18)22-13-5-3-2-4-6-13)11-15(28)12-33-16-9-7-14(8-10-16)27(31)32/h7-10,13,15,28H,2-6,11-12H2,1H3,(H,22,23)(H,24,29,30)/t15-/m1/s1