[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl (E)-3-(3-thienyl)prop-2-enoate CAS Name: (E)-3-(3-thiophenyl)-2-propenoic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-thiophen-3-ylprop-2-enoate Traditional Name: (E)-3-(3-thienyl)acrylic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C=CC3=CSC=C3)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)/C=C/C3=CSC=C3)C

InChI

InChI=1S/C18H20N4O4S/c1-3-4-8-22-16-15(17(24)20-18(22)25)21(2)13(19-16)10-26-14(23)6-5-12-7-9-27-11-12/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,20,24,25)/b6-5+