4-Amino-1-[(3Ar,4S,6S,6Ar)-2-Hydroxy-6-(Hydroxymethyl)-2-Oxidotetrahydrofuro[3,4-D][1,3,2]Dioxaphosphol-4-Yl]-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C9H3N3O7P
IUPAC Name [(4e)-4-[(3-isocyanato-1-azoniacyclopropa-1,3-dien-2-yl)methylimino]-2-oxido-2-oxo-furo[3,4-d][1,3,2]dioxaphosphol-6-ylidene]methanone
Molecular Mass 296.110 g·mol−1
Heat of Formation -353.7 ± 16.7 kJ·mol−1
Dipole Moment 5.95 ± 1.08 D
Volume 276.18 Å 3
Surface Area 276.79 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -2.40 ± eV
Point Group Symmetry C1
Synonyms
  • 4-amino-1-[(1r,2s,4s,5r)-7-hydroxy-2-(hydroxymethyl)-7-oxo-3,6,8-trioxa-7$l^{5}-phosphabicyclo[3.3.0]octan-4-yl]-2-pyrimidinone
  • 4-amino-1-[(1r,2s,4s,5r)-7-hydroxy-7-keto-2-methylol-3,6,8-trioxa-7$l^{5}-phosphabicyclo[3.3.0]octan-4-yl]pyrimidin-2-one
InChIKey NMPZCCZXCOMSDQ-IHBLQFBFSA-N
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