N-[(5-{2-[(6S)-2-Amino-4-Oxo-4,6,7,8-Tetrahydro-1H-Pyrimido[5,4-B][1,4]Thiazin-6-Yl]Ethyl}-2-Thienyl)Carbonyl]Glutamic Acid

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Properties Simple | Detailed

Formula C18H22N5O6S2+
IUPAC Name (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-7,8-dihydro-6h-pyrimido[5,4-b][1,4]thiazin-1-ium-3-id-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
Molecular Mass 468.527 g·mol−1
Heat of Formation -875.1 ± 16.7 kJ·mol−1
Dipole Moment 13.16 ± 1.08 D
Volume 511.55 Å 3
Surface Area 451.33 Å 2
HOMO Energy -8.09 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[5-[2-[(6s)-2-amino-4-keto-1,6,7,8-tetrahydropyrimido[6,5-e][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]glutaric acid
  • (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-1,6,7,8-tetrahydropyrimido[6,5-e][1,4]thiazin-6-yl]ethyl]thiophen-2-yl]carbonylamino]pentanedioic acid
  • (2s)-2-[[5-[2-[(6s)-2-amino-4-oxo-1,6,7,8-tetrahydropyrimido[6,5-e][1,4]thiazin-6-yl]ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
  • (2s)-2-[[[5-[2-[(6s)-2-amino-4-oxo-1,6,7,8-tetrahydropyrimido[6,5-e][1,4]thiazin-6-yl]ethyl]-2-thienyl]-oxomethyl]amino]pentanedioic acid
  • ag 2034
  • l-glutamic acid, n-((5-(2-((6s)-2-amino-4,6,7,8-tetrahydro-4-oxo-1h-pyrimido(5,4-b)(1,4)thiazin-6-yl)ethyl)-2-thienyl)carbonyl)-
  • l-glutamic acid, n-((5-(2-(2-amino-4,6,7,8-tetrahydro-4-oxo-1h-pyrimido(5,4-b)(1,4)thiazin-6-yl)ethyl)-2-thienyl)carbonyl)-, (s)-
CAS Number(s)
  • 177575-17-6
InChIKey HHKAOUMVRGSKLS-UWVGGRQHSA-N
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