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

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Properties Simple | Detailed

Formula C10H13N5O6PS2+
IUPAC Name [(5ar,8r,9ar)-2-amino-4-oxo-6,7-dithioxo-5,5a,9a,10-tetrahydropyrano[3,2-g]pteridin-1-ium-4a-ylium-8-yl]methyl dihydrogen phosphate
Molecular Mass 394.344 g·mol−1
Heat of Formation -886.2 ± 16.7 kJ·mol−1
Dipole Moment 8.22 ± 1.08 D
Volume 391.13 Å 3
Surface Area 338.37 Å 2
HOMO Energy -8.29 ± 0.55 eV
LUMO Energy -2.31 ± eV
Point Group Symmetry C1
Synonyms
  • [(5ar,8r,9ar)-2-amino-4-keto-6,7-dithioxo-5,5a,9a,10-tetrahydro-1h-pyrano[5,6-g]pteridin-8-yl]methyl dihydrogen phosphate
  • [(5ar,8r,9ar)-2-amino-4-oxo-6,7-dithioxo-5,5a,9a,10-tetrahydro-1h-pyrano[5,6-g]pteridin-8-yl]methyl dihydrogen phosphate
  • phosphoric acid mono-(2-amino-4-oxo-5,6-dithioxo-1,5,6,7,8a,9,10,10a-octahydro-4h-8-oxa-1,3,9,10-tetraaza-anthracen-7-ylmethyl) ester
InChIKey KBZBGUMPKMXMLE-IFQPEPLCSA-N
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