3-methyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynyl-7H-purine-2,6-dione

Systemtic Name: 3-methyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynyl-7H-purine-2,6-dione Openeye Name: 3-methyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynyl-7H-purine-2,6-dione CAS Name: 3-methyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynyl-7H-purine-2,6-dione IUPAC Name: 3-methyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynyl-7H-purine-2,6-dione Traditional Name: 3-methyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-propargyl-7H-purine-2,6-quinone Formula: C18H16N4O2 MolecularWeight: 320.34524

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC#C)NC(=N2)C3CC3C4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC#C)NC(=N2)[C@H]3C[C@@H]3C4=CC=CC=C4

InChI

InChI=1S/C18H16N4O2/c1-3-9-22-17(23)14-16(21(2)18(22)24)20-15(19-14)13-10-12(13)11-7-5-4-6-8-11/h1,4-8,12-13H,9-10H2,2H3,(H,19,20)/t12-,13+/m1/s1