[(E)-2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-oxidanyl-pent-2-en-3-yl]sulfanylmethyl benzoate hydrochloride

Systemtic Name: [(E)-2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-oxidanyl-pent-2-en-3-yl]sulfanylmethyl benzoate hydrochloride Openeye Name: [(E)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]sulfanylmethyl benzoate hydrochloride CAS Name: benzoic acid [[(E)-2-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]thio]methyl ester hydrochloride IUPAC Name: [(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate hydrochloride Traditional Name: benzoic acid [[(E)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]thio]methyl ester hydrochloride Formula: C20H25ClN4O4S MolecularWeight: 452.9549

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SCOC(=O)C2=CC=CC=C2)C.Cl

Isomeric SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SCOC(=O)C2=CC=CC=C2)/C.Cl

InChI

InChI=1S/C20H24N4O4S.ClH/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16;/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23);1H/b18-14+;