[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)Tetrahydro-2-Furanyl]Methyl (3R)-3-Hydroxy-2,2-Dimethyl-4-({3-[(3-Nitropropyl)Amino]-3-Oxopropyl}Amino)-4-Oxobutyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C22H37N8O18P3
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(3r)-3-hydroxy-2,2-dimethyl-4-[[3-(3-nitropropylamino)-3-oxo-propyl]amino]-4-oxo-butyl] hydrogen phosphate
Molecular Mass 794.493 g·mol−1
Heat of Formation -3718.6 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 826.28 Å 3
Surface Area 677.91 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methyl [hydroxy-[(3r)-3-hydroxy-2,2-dimethyl-4-[[3-(3-nitropropylamino)-3-oxopropyl]amino]-4-oxobutoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-2,2-dimethyl-4-[[3-(3-nitropropylamino)-3-oxo-propyl]amino]-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-2,2-dimethyl-4-[[3-(3-nitropropylamino)-3-oxo-propyl]amino]-4-oxo-butoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(3r)-3-hydroxy-4-keto-4-[[3-keto-3-(3-nitropropylamino)propyl]amino]-2,2-dimethyl-butoxy]phosphoryl] hydrogen phosphate
  • nitromethyldethia coenzyme a
  • nmx
InChIKey PUGKTLRHGHIDCJ-GORZOVPNSA-N
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