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

Systemtic Name: 3,7-dimethyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 3,7-dimethyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-prop-2-ynylpurine-2,6-dione Traditional Name: 3,7-dimethyl-8-[(1S,2S)-2-phenylcyclopropyl]-1-propargyl-xanthine Formula: C19H18N4O2 MolecularWeight: 334.37182

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C3CC3C4=CC=CC=C4

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)[C@H]3C[C@@H]3C4=CC=CC=C4

InChI

InChI=1S/C19H18N4O2/c1-4-10-23-18(24)15-17(22(3)19(23)25)20-16(21(15)2)14-11-13(14)12-8-6-5-7-9-12/h1,5-9,13-14H,10-11H2,2-3H3/t13-,14+/m1/s1