(2S,3R)-2-({[9-{(2R,3R,4S,5R)-3,4-Dihydroxy-5-[(Phosphonooxy)Methyl]Tetrahydro-2-Furanyl}-2-(Methylsulfanyl)-9H-Purin-6-Yl]Carbamoyl}Amino)-3-Hydroxybutanoic Acid

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Formula C16H23N6O11PS
IUPAC Name (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-2-methylsulfanyl-purine-1,3,7-triium-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
Molecular Mass 538.426 g·mol−1
Heat of Formation -2087.9 ± 16.7 kJ·mol−1
Dipole Moment 2.48 ± 1.08 D
Volume 549.8 Å 3
Surface Area 444.06 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
InChIKey CVAJCPGRFVTHBT-DWVDDHQFSA-N
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