[(5Ar,8R,9Ar)-2-Amino-4-Oxo-6,7-Disulfanyl-1,5,5A,8,9A,10-Hexahydro-4H-Pyrano[3,2-G]Pteridin-8-Yl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C10H14N5O6PS2
IUPAC Name [(5ar,8r,9ar)-2-amino-4-oxo-6,7-bis(sulfanyl)-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-3-ium-8-yl]methyl dihydrogen phosphate
Molecular Mass 395.352 g·mol−1
Heat of Formation -1100.6 ± 16.7 kJ·mol−1
Dipole Moment 7.95 ± 1.08 D
Volume 388.45 Å 3
Surface Area 322.54 Å 2
HOMO Energy -8.07 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
Synonyms
  • [(5ar,8r,9ar)-2-amino-4-keto-6,7-dimercapto-1,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl]methyl dihydrogen phosphate
  • [(5ar,8r,9ar)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4h-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
  • [(5ar,8r,9ar)-2-amino-6,7-dimercapto-4-oxo-1,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl]methyl dihydrogen phosphate
  • h2dtpp-mp
  • phosphonic acidmono-(2-amino-5,6-dimercapto-4-oxo-3,7,8a,9,10,10a-hexahydro-4h-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl)ester
InChIKey HPEUEJRPDGMIMY-IFQPEPLCSA-N
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