[(3S,5R)-5-(4-Amino-5-Bromo-2-Oxo-Pyrimidin-1-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl [(2R,3S,5R)-5-(2-Amino-6-Oxo-3H-Purin-9-Yl)-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl] Hydrogen Phosphate

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Properties Simple | Detailed

Formula C19H16BrN8O10P
IUPAC Name 3-(2-amino-6-oxo-8h-purine-1,3-diium-9-yl)prop-2-ynyl [(5z)-5-(2-bromoethynylimino)-3-oxo-tetrahydrofuran-2-yl]methyl phosphate; carbononitridic isocyanate; formaldehyde
Molecular Mass 627.256 g·mol−1
Heat of Formation 1160.8 ± 16.7 kJ·mol−1
Dipole Moment 8.00 ± 1.08 D
Volume 559.41 Å 3
Surface Area 475.12 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -4.67 ± eV
Point Group Symmetry C1
InChIKey HBRAXSCTBJJBAF-LSUSWQKBSA-N
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Elements P C O Br N