2-methylpropyl 4-(1,4-diazepan-4-ium-1-yl)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: 2-methylpropyl 4-(1,4-diazepan-4-ium-1-yl)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: isobutyl 4-(1,4-diazepan-4-ium-1-yl)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 4-(1,4-diazepan-4-ium-1-yl)-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-(1,4-diazepan-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 4-(1,4-diazepan-4-ium-1-yl)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid isobutyl ester Formula: C17H25N4O2S+ MolecularWeight: 349.471

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=NC=NC(=C12)N3CCC[NH2+]CC3)C(=O)OCC(C)C

Isomeric SMILES

CC1=C(SC2=NC=NC(=C12)N3CCC[NH2+]CC3)C(=O)OCC(C)C

InChI

InChI=1S/C17H24N4O2S/c1-11(2)9-23-17(22)14-12(3)13-15(19-10-20-16(13)24-14)21-7-4-5-18-6-8-21/h10-11,18H,4-9H2,1-3H3/p+1