(4As,6S,7S,7As)-6-(6-Amino-8-Bromo-9H-Purin-9-Yl)Tetrahydro-4H-Furo[3,2-D][1,3,2]Dioxaphosphinine-2,7-Diol 2-Oxide

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Properties Simple | Detailed

Formula C10H11BrN5O6P
IUPAC Name (2s,4as,6s,7s,7as)-6-(6-amino-8-bromo-purin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
Molecular Mass 408.102 g·mol−1
Heat of Formation -1017.9 ± 16.7 kJ·mol−1
Dipole Moment 3.75 ± 1.08 D
Volume 353.79 Å 3
Surface Area 289.73 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,6s,8s,9s)-8-(6-amino-8-bromo-9-purinyl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol
  • (1s,6s,8s,9s)-8-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-3-keto-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol
  • (1s,6s,8s,9s)-8-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol
  • (1s,6s,8s,9s)-8-(6-amino-8-bromopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-9-ol
InChIKey DVKQVRZMKBDMDH-HJGQOHIQSA-N
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Elements C H O N P Br