(2S)-2-{[{(3R)-3-Carboxy-3-[(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)Amino]Propyl}(Hydroxy)Phosphoryl]Methyl}Pentanedioic Acid

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Properties Simple | Detailed

Formula C25H31N8O9P
IUPAC Name (2s)-2-[[[(3r)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]propyl]-hydroxy-phosphoryl]methyl]pentanedioic acid
Molecular Mass 618.536 g·mol−1
Heat of Formation -1516.9 ± 16.7 kJ·mol−1
Dipole Moment 8.18 ± 1.08 D
Volume 696.55 Å 3
Surface Area 593.23 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy 1.82 ± eV
Point Group Symmetry C1
InChIKey BHCAHIKEPKIXJL-RHSMWYFYSA-N
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