7-butyl-8-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-benzyl-7-butyl-purine-2,6-dione CAS Name: 7-butyl-8-[[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 8-[[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)thio]methyl]-3-benzyl-7-butyl-xanthine Formula: C25H29N7O2S MolecularWeight: 491.60846

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4CC=C)C5CC5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=C(N4CC=C)C5CC5

InChI

InChI=1S/C25H29N7O2S/c1-3-5-14-30-19(16-35-25-29-28-21(18-11-12-18)31(25)13-4-2)26-22-20(30)23(33)27-24(34)32(22)15-17-9-7-6-8-10-17/h4,6-10,18H,2-3,5,11-16H2,1H3,(H,27,33,34)