methyl (2S)-2-[2-[(4-azanyl-6-oxidanylidene-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]ethanoylamino]-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: methyl (2S)-2-[2-[(4-azanyl-6-oxidanylidene-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]ethanoylamino]-3-(phenylmethylsulfanyl)propanoate Openeye Name: methyl (2S)-2-[[2-[(3-allyl-4-amino-6-oxo-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetyl]amino]-3-benzylsulfanyl-propanoate CAS Name: (2S)-2-[[2-[(4-amino-6-oxo-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)thio]-1-oxoethyl]amino]-3-(phenylmethylthio)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[(4-amino-6-oxo-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]acetyl]amino]-3-benzylsulfanylpropanoate Traditional Name: (2S)-2-[[2-[(3-allyl-4-amino-6-keto-1H-pyrimidin-3-ium-2-yl)thio]acetyl]amino]-3-(benzylthio)propionic acid methyl ester Formula: C20H25N4O4S2+ MolecularWeight: 449.5669

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CSCC1=CC=CC=C1)NC(=O)CSC2=[N+](C(=CC(=O)N2)N)CC=C

Isomeric SMILES

COC(=O)[C@@H](CSCC1=CC=CC=C1)NC(=O)CSC2=[N+](C(=CC(=O)N2)N)CC=C

InChI

InChI=1S/C20H24N4O4S2/c1-3-9-24-16(21)10-17(25)23-20(24)30-13-18(26)22-15(19(27)28-2)12-29-11-14-7-5-4-6-8-14/h3-8,10,15H,1,9,11-13H2,2H3,(H3,21,22,25,26)/p+1/t15-/m1/s1