N-(4-{[3-(2,6-Diamino-4-Oxo-1,4-Dihydro-5-Pyrimidinyl)Propyl](12,12-Dihydroxy-12-Oxido-5-Oxo-11-Oxa-3-Thia-6-Aza-12Lambda~5~-Phosphadodecan-1-Oyl)Amino}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C27H38N7O12PS+
IUPAC Name (2s)-2-[[4-[3-(2,4-diamino-6-oxo-pyrimidin-1-ium-5-id-5-yl)propyl-[2-[2-oxo-2-(4-phosphonooxybutylamino)ethyl]sulfanylacetyl]amino]benzoyl]amino]pentanedioic acid
Molecular Mass 715.669 g·mol−1
Heat of Formation -2420.8 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 808.67 Å 3
Surface Area 692.88 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -0.79 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[3-(2,4-diamino-6-keto-3h-pyrimidin-5-yl)propyl-[2-[[2-keto-2-(4-phosphonooxybutylamino)ethyl]thio]acetyl]amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[3-(2,4-diamino-6-oxo-3h-pyrimidin-5-yl)propyl-[2-[2-oxo-2-(4-phosphonooxybutylamino)ethyl]sulfanylethanoyl]amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[3-(2,4-diamino-6-oxo-3h-pyrimidin-5-yl)propyl-[1-oxo-2-[[2-oxo-2-(4-phosphonooxybutylamino)ethyl]thio]ethyl]amino]phenyl]-oxomethyl]amino]pentanedioic acid
  • n-[4-[[3-(2,4-diamino-1,6-dihydro-6-oxo-4-pyrimidinyl)-propyl]-[2-((2-oxo-2-((4-phosphoriboxy)-butyl)-amino)-ethyl)-thio-acetyl]-amino]benzoyl]-1-glutamic acid
  • u89
InChIKey WIBNWPBCQGWSJV-IBGZPJMESA-N
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