3-[2-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4,6-dimethyl-pyrimidin-5-yl]-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]propanamide

Systemtic Name: 3-[2-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-4,6-dimethyl-pyrimidin-5-yl]-N-[(3S)-1-(phenylmethyl)pyrrolidin-1-ium-3-yl]propanamide Openeye Name: 3-[2-(2-amino-2-oxo-ethyl)sulfanyl-4,6-dimethyl-pyrimidin-5-yl]-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]propanamide CAS Name: 3-[2-[(2-amino-2-oxoethyl)thio]-4,6-dimethyl-5-pyrimidinyl]-N-[(3S)-1-(phenylmethyl)-3-pyrrolidin-1-iumyl]propanamide IUPAC Name: 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]propanamide Traditional Name: 3-[2-[(2-amino-2-keto-ethyl)thio]-4,6-dimethyl-pyrimidin-5-yl]-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]propionamide Formula: C22H30N5O2S+ MolecularWeight: 428.5709

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC(=O)N)C)CCC(=O)NC2CC[NH+](C2)CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC(=O)N)C)CCC(=O)N[C@H]2CC[NH+](C2)CC3=CC=CC=C3

InChI

InChI=1S/C22H29N5O2S/c1-15-19(16(2)25-22(24-15)30-14-20(23)28)8-9-21(29)26-18-10-11-27(13-18)12-17-6-4-3-5-7-17/h3-7,18H,8-14H2,1-2H3,(H2,23,28)(H,26,29)/p+1/t18-/m0/s1