Raltitrexed

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Properties Simple | Detailed

Formula C21H22N4O6S
IUPAC Name (2s)-2-[[5-[methyl-[(2-methyl-4-oxo-1h-quinazolin-3-ium-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate
Molecular Mass 458.488 g·mol−1
Heat of Formation -903.3 ± 16.7 kJ·mol−1
Dipole Moment 5.07 ± 1.08 D
Volume 517.48 Å 3
Surface Area 448.45 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy 1.97 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[5-[(4-keto-2-methyl-1h-quinazolin-6-yl)methyl-methyl-amino]thiophene-2-carbonyl]amino]glutaric acid
  • (2s)-2-[[5-[methyl-[(2-methyl-4-oxo-1h-quinazolin-6-yl)methyl]amino]thiophen-2-yl]carbonylamino]pentanedioic acid
  • (2s)-2-[[5-[methyl-[(2-methyl-4-oxo-1h-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
  • (2s)-2-[[[5-[methyl-[(2-methyl-4-oxo-1h-quinazolin-6-yl)methyl]amino]-2-thienyl]-oxomethyl]amino]pentanedioic acid
  • (s)-2-[(1-{5-[methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-thiophen-2-yl}-methanoyl)-amino]-pentanedioic acid
  • d 1694
  • d-1694
  • d01064
  • d16
  • d1694
  • ici d1694
  • ici-d-1694
  • ici-d1694
  • l-glutamic acid, n-((5-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thienyl)carbonyl)-
  • n-(5-(n-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-n-methylamino)-2-thenoyl)-l-glutamic acid
  • raltitrexed (jan/usan/inn)
  • tomudex
  • zd 1694
  • zd-1694
  • zd1694
  • zn-d1694
CAS Number(s)
  • 112887-68-0
InChIKey IVTVGDXNLFLDRM-HNNXBMFYSA-N
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