Pelitrexol

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Properties Simple | Detailed

Formula C20H26N5O6S+
IUPAC Name (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-1-ium-3-id-6-yl]ethyl]-4-methyl-thiophene-2-carbonyl]amino]pentanedioic acid
Molecular Mass 464.515 g·mol−1
Heat of Formation -965.6 ± 16.7 kJ·mol−1
Dipole Moment 11.07 ± 1.08 D
Volume 526.84 Å 3
Surface Area 464.49 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-(((5-(2-((6s)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methylthiophen-2-yl)carbonyl)amino)pentanedioic acid
  • (2s)-2-[[5-[2-[(6s)-2-amino-4-keto-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]-4-methyl-thiophene-2-carbonyl]amino]glutaric acid
  • (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]-4-methyl-thiophen-2-yl]carbonylamino]pentanedioic acid
  • (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]-4-methyl-thiophene-2-carbonyl]amino]pentanedioic acid
  • (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
  • (2s)-2-[[[5-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]-4-methyl-2-thienyl]-oxomethyl]amino]pentanedioic acid
  • ag2037
  • d05400
  • l-glutamic acid, n-((5-(2-((6s)-2-amino-1,4,5,6,7,8-hexahydro-4-oxopyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methyl-2-thienyl)carbonyl)-
  • pelitrexol (usan)
CAS Number(s)
  • 446022-33-9
InChIKey QXOPTIPQEVJERB-JQWIXIFHSA-N
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