(3S)-2-[({9-[(2R,3R,4S,5R)-5-({[{[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}Methyl)-3,4-Dihydroxytetrahydro-2-Furanyl]-9H-Purin-6-Yl}Carbamoyl)Amino]-3-Hydroxybutanoic 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 -2840.6 ± 16.7 kJ·mol−1
Dipole Moment 7.35 ± 1.08 D
Volume 765.26 Å 3
Surface Area 609.37 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy -1.19 ± eV
Point Group Symmetry C1
InChIKey KEJRWEHAXNIPFY-CTGBXSECSA-N
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