{6-(2-Amino-6-Oxo-3,6-Dihydro-9H-Purin-9-Yl)-4-[(Chloroacetyl)Amino]-3,5-Dihydroxy-2-Morpholinyl}Methyl Trihydrogen Diphosphate

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Properties Simple | Detailed

Formula C12H19ClN7O12P2
IUPAC Name [(2r,3r,4s,5s,6r)-6-(2-amino-6-oxo-3h-purine-1,7-diium-4-id-9-yl)-4-[(2-chloroacetyl)amino]-3,5-dihydroxy-morpholin-2-yl]methyl phosphono hydrogen phosphate
Molecular Mass 550.719 g·mol−1
Heat of Formation -2446.2 ± 16.7 kJ·mol−1
Dipole Moment 7.83 ± 1.08 D
Volume 530.85 Å 3
Surface Area 410.02 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy -1.58 ± eV
Point Group Symmetry C1
InChIKey YYPVTQLDNCGKJR-POEGSYLUSA-N
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Elements C Cl H O N P