1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(3-oxidanylpropylsulfanyl)purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(3-oxidanylpropylsulfanyl)purine-2,6-dione Openeye Name: 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 8-(3-hydroxypropylthio)-1,3-dimethyl-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-(3-hydroxypropylthio)-1,3-dimethyl-7-(1-naphthylmethyl)xanthine Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCCO)CC3=CC=CC4=CC=CC=C43

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCCO)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C21H22N4O3S/c1-23-18-17(19(27)24(2)21(23)28)25(20(22-18)29-12-6-11-26)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,26H,6,11-13H2,1-2H3