(2S,3S)-2-[[9-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Purine-1,3,7-Triium-6-Yl]Carbamoylamino]-3-Hydroxy-Butanoic Acid

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Formula C24H31N8O16P++
IUPAC Name (2s,3s)-2-[[9-[(2r,3r,4s,5r)-5-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]purine-1,3,7-triium-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
Molecular Mass 718.521 g·mol−1
Heat of Formation -2905.7 ± 16.7 kJ·mol−1
Dipole Moment 6.55 ± 1.08 D
Volume 738.53 Å 3
Surface Area 552.48 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
InChIKey BHQMXZXDZYOYHR-CTGBXSECSA-Q
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