1,3-dimethyl-8-nitro-9-[2-oxidanyl-3-(4-propanoylphenoxy)propyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-nitro-9-[2-oxidanyl-3-(4-propanoylphenoxy)propyl]purine-2,6-dione Openeye Name: 9-[2-hydroxy-3-(4-propanoylphenoxy)propyl]-1,3-dimethyl-8-nitro-purine-2,6-dione CAS Name: 9-[2-hydroxy-3-[4-(1-oxopropyl)phenoxy]propyl]-1,3-dimethyl-8-nitropurine-2,6-dione IUPAC Name: 9-[2-hydroxy-3-(4-propanoylphenoxy)propyl]-1,3-dimethyl-8-nitropurine-2,6-dione Traditional Name: 9-[2-hydroxy-3-(4-propionylphenoxy)propyl]-1,3-dimethyl-8-nitro-xanthine Formula: C19H21N5O7 MolecularWeight: 431.39934

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=CC=C(C=C1)OCC(CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-])O

Isomeric SMILES

CCC(=O)C1=CC=C(C=C1)OCC(CN2C3=C(C(=O)N(C(=O)N3C)C)N=C2[N+](=O)[O-])O

InChI

InChI=1S/C19H21N5O7/c1-4-14(26)11-5-7-13(8-6-11)31-10-12(25)9-23-16-15(20-18(23)24(29)30)17(27)22(3)19(28)21(16)2/h5-8,12,25H,4,9-10H2,1-3H3