2-[(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]Ethylphosphonic Acid

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Properties Simple | Detailed

Formula C13H17ClN5O5P
IUPAC Name 2-[(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]ethylphosphonic acid
Molecular Mass 389.731 g·mol−1
Heat of Formation -642.9 ± 16.7 kJ·mol−1
Dipole Moment 4.17 ± 1.08 D
Volume 405.94 Å 3
Surface Area 355.3 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
InChIKey GYTCWCIDCPKJIB-XEMBYONJSA-O
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Elements C Cl H O N P