2-[(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)Amino]-5-[(2-Methyl-2-Propanyl)Oxy]-5-Oxopentanoic Acid

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Properties Simple | Detailed

Formula C24H31N8O5
IUPAC Name (2s)-2-[[4-[[2,4-bis(λ1-azanyl)pteridine-1,3,5-triium-6-yl]methyl-methyl-amino]benzoyl]amino]-5-tert-butoxy-5-oxo-pentanoate
Molecular Mass 511.554 g·mol−1
Heat of Formation -639.7 ± 16.7 kJ·mol−1
Dipole Moment 1.74 ± 1.08 D
Volume 608.76 Å 3
Surface Area 513.25 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -1.17 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-pentanoic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
  • (2s)-5-tert-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-keto-valeric acid
  • (2s)-5-tert-butoxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-oxo-pentanoic acid
  • (2s)-5-tert-butoxy-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-5-oxopentanoic acid
InChIKey AHTGHRYUTABCAE-INIZCTEOSA-N
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