6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Systemtic Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one Openeye Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one CAS Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one IUPAC Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one Traditional Name: 6-methyl-5-[(2S)-2-methylbutyl]-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one Formula: C22H31N5OS+2 MolecularWeight: 413.57944

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C

Isomeric SMILES

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C

InChI

InChI=1S/C22H29N5OS/c1-4-15(2)13-17-16(3)29-22-20(17)21(28)24-18(25-22)14-26-9-11-27(12-10-26)19-7-5-6-8-23-19/h5-8,15H,4,9-14H2,1-3H3,(H,24,25,28)/p+2/t15-/m0/s1