3-butyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 3-butyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-3-butyl-1-[(3-methylisoxazol-5-yl)methyl]purine-2,6-dione CAS Name: 3-butyl-1-[(3-methyl-5-isoxazolyl)methyl]-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-3-butyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione Traditional Name: 7-benzyl-3-butyl-1-[(3-methylisoxazol-5-yl)methyl]xanthine Formula: C21H23N5O3 MolecularWeight: 393.43902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=NO3)C)N(C=N2)CC4=CC=CC=C4

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=NO3)C)N(C=N2)CC4=CC=CC=C4

InChI

InChI=1S/C21H23N5O3/c1-3-4-10-25-19-18(24(14-22-19)12-16-8-6-5-7-9-16)20(27)26(21(25)28)13-17-11-15(2)23-29-17/h5-9,11,14H,3-4,10,12-13H2,1-2H3