[(1R,2R,3S,4R,5S)-4-(6-Amino-2-Chloro-9H-Purin-9-Yl)-2,3-Dihydroxybicyclo[3.1.0]Hex-1-Yl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C12H15ClN5O6P
IUPAC Name [(1s,2r,3s,4r,5r)-2-(6-amino-2-chloro-purine-1,3,7-triium-9-yl)-3,4-dihydroxy-5-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
Molecular Mass 391.704 g·mol−1
Heat of Formation -1074.9 ± 16.7 kJ·mol−1
Dipole Moment 2.00 ± 1.08 D
Volume 395.96 Å 3
Surface Area 338.63 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,2r,3s,4r,5s)-4-(6-amino-2-chloro-9-purinyl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
  • [(1r,2r,3s,4r,5s)-4-(6-amino-2-chloro-purin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
  • [(1r,2r,3s,4r,5s)-4-(6-amino-2-chloropurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
InChIKey FTSUGKZNIRUKKK-OBPILZPTSA-N
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Elements C Cl H O N P