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

Systemtic Name: 7-(3-methylbutyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[(5-methylisoxazol-3-yl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-1-[(5-methyl-3-isoxazolyl)methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[(5-methylisoxazol-3-yl)methyl]xanthine Formula: C22H25N5O3 MolecularWeight: 407.4656

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NO1)CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=NO1)CN2C(=O)C3=C(N=CN3CCC(C)C)N(C2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N5O3/c1-15(2)9-10-25-14-23-20-19(25)21(28)27(13-18-11-16(3)30-24-18)22(29)26(20)12-17-7-5-4-6-8-17/h4-8,11,14-15H,9-10,12-13H2,1-3H3