{3-[(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)Amino]Propyl}Phosphonic Acid

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Properties Simple | Detailed

Formula C18H23N8O4P
IUPAC Name 3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]propylphosphonic acid
Molecular Mass 446.400 g·mol−1
Heat of Formation -592.6 ± 16.7 kJ·mol−1
Dipole Moment 4.76 ± 1.08 D
Volume 505.14 Å 3
Surface Area 437.73 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]propylphosphonic acid
  • 3-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]propylphosphonic acid
  • n-(4-amino-4-deoxy-n-methylpteroyl)-3-aminopropanephosphonic acid
CAS Number(s)
  • 113811-50-0
InChIKey QOVRSVLFAARMJU-UHFFFAOYSA-N
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