5'-({[(2R,3R)-3-Amino-2-{[2-({N-[(2R)-2-Hydroxy-3,3-Dimethyl-4-{[Oxido(Oxo)Phosphonio]Oxy}Butanoyl]-β-Alanyl}Amino)Ethyl]Sulfanyl}-4-Methylpentyl]Sulfonyl}Amino)-5'-Deoxyadenosine

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Properties Simple | Detailed

Formula C27H46N9O11PS2
IUPAC Name [(3r)-4-[[3-[2-[(1r,2r)-2-amino-1-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfamoylmethyl]-3-methyl-butyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-oxo-phosphonium
Molecular Mass 767.812 g·mol−1
Heat of Formation 1824.3 ± 16.7 kJ·mol−1
Dipole Moment 52.98 ± 1.08 D
Volume 732.57 Å 3
Surface Area 637.71 Å 2
HOMO Energy -8.06 ± 0.55 eV
LUMO Energy -3.37 ± eV
Point Group Symmetry C1
InChIKey NKPOAMLNYLWQKJ-AWSFPXBRSA-N
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