8-hexadecylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-hexadecylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-hexadecylsulfanyl-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 8-(hexadecylthio)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-hexadecylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(cetylthio)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C30H46N4O2S MolecularWeight: 526.77684

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

Isomeric SMILES

CCCCCCCCCCCCCCCCSC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)NC(=O)N2C

InChI

InChI=1S/C30H46N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-37-30-31-27-26(28(35)32-29(36)33(27)3)34(30)23-25-20-18-19-24(2)22-25/h18-20,22H,4-17,21,23H2,1-3H3,(H,32,35,36)