1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione; 3-oxa-2,5-diazabicyclo[2.1.0]penta-1,4-diene

Systemtic Name: 1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione; 3-oxa-2,5-diazabicyclo[2.1.0]penta-1,4-diene Openeye Name: 1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione; 3-oxa-2,5-diazabicyclo[2.1.0]penta-1,4-diene CAS Name: 1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione; 3-oxa-2,5-diazabicyclo[2.1.0]penta-1,4-diene IUPAC Name: 1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione; 3-oxa-2,5-diazabicyclo[2.1.0]penta-1,4-diene Traditional Name: 1,3-dimethyl-7-(3-phenylpropyl)xanthine; 3-oxa-2,5-diazabicyclo[2.1.0]penta-1,4-diene Formula: C18H18N6O3 MolecularWeight: 366.37392

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC3=CC=CC=C3.C12=NOC1=N2

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC3=CC=CC=C3.C12=NOC1=N2

InChI

InChI=1S/C16H18N4O2.C2N2O/c1-18-14-13(15(21)19(2)16(18)22)20(11-17-14)10-6-9-12-7-4-3-5-8-12;3-1-2(3)5-4-1/h3-5,7-8,11H,6,9-10H2,1-2H3;