(3R)-27-Amino-3-Hydroxy-2,2-Dimethyl-4,8,14-Trioxo-12-Thia-5,9,15,19,24-Pentaazaheptacos-1-Yl [(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C33H62N11O17P3S
IUPAC Name [[(3r)-4-[[3-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 1009.895 g·mol−1
Heat of Formation -3992.9 ± 16.7 kJ·mol−1
Dipole Moment 3.63 ± 1.08 D
Volume 1159.11 Å 3
Surface Area 819.81 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -1.74 ± eV
Point Group Symmetry C1
Synonyms
  • [[(3r)-4-[[3-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
  • [[(3r)-4-[[3-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(3r)-4-[[3-[2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-keto-ethyl]thio]ethylamino]-3-keto-propyl]amino]-3-hydroxy-4-keto-2,2-dimethyl-butoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(3r)-4-[[3-[2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxoethyl]thio]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • nhq
InChIKey BNNJEDLSMFSIRT-GMHMEAMDSA-N
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