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

Systemtic Name: 7-butyl-8-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(4-allyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-benzyl-7-butyl-purine-2,6-dione CAS Name: 7-butyl-8-[[(5-methyl-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-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 8-[[(4-allyl-5-methyl-1,2,4-triazol-3-yl)thio]methyl]-3-benzyl-7-butyl-xanthine Formula: C23H27N7O2S MolecularWeight: 465.57118

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C23H27N7O2S/c1-4-6-13-29-18(15-33-23-27-26-16(3)28(23)12-5-2)24-20-19(29)21(31)25-22(32)30(20)14-17-10-8-7-9-11-17/h5,7-11H,2,4,6,12-15H2,1,3H3,(H,25,31,32)