methyl 2-[[7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methylsulfanyl]ethanoate

Systemtic Name: methyl 2-[[7-butyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]methylsulfanyl]ethanoate Openeye Name: methyl 2-[(3-benzyl-7-butyl-2,6-dioxo-purin-8-yl)methylsulfanyl]acetate CAS Name: 2-[[7-butyl-2,6-dioxo-3-(phenylmethyl)-8-purinyl]methylthio]acetic acid methyl ester IUPAC Name: methyl 2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]acetate Traditional Name: 2-[(3-benzyl-7-butyl-2,6-diketo-purin-8-yl)methylthio]acetic acid methyl ester Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSCC(=O)OC

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSCC(=O)OC

InChI

InChI=1S/C20H24N4O4S/c1-3-4-10-23-15(12-29-13-16(25)28-2)21-18-17(23)19(26)22-20(27)24(18)11-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,22,26,27)