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2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-2-fluoro-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-arabinofuranosyl)-5-iodo-

HCID 157388
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Basic information

CAS
79570-63-1
Standard SMILES
Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1I
InChIKey
AZPQHUNTMPUUHB-BYPJNBLXSA-N
Molecular formula
C9H14FIN3O13P3
Average molar mass
611.04 g/mol
Monoisotopic mass
610.87682

Names & identifiers

Preferred name
2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-2-fluoro-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-arabinofuranosyl)-5-iodo-
IUPAC
[[(2R,3R,4S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
English name
4-Amino-1-(2-deoxy-2-fluoro-5-O-(hydroxy((hydroxy(phosphonooxy)phosphi nyl)oxy)phosphinyl)-beta-D-arabinofuranosyl)-5-iodo-2(1H)-pyrimidinone
Molecular formula
C9H14FIN3O13P3
Molecular weight
611.04

Names & synonyms

79570-63-12(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-2-fluoro-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-arabinofuranosyl)-5-iodo-FIACTPDTXSID302297824-Amino-1-(2-deoxy-2-fluoro-5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-arabinofuranosyl)-5-iodo-2(1H)-pyrimidinone[[(2R,3R,4S,5R)-5-(4-amino-5-iodo-2-oxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate2(1H)-Pyrimidinone, 4-amino-1-[2-deoxy-2-fluoro-5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-arabinofuranosyl]-5-iodo-4-Amino-1-[2-deoxy-2-fluoro-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-arabinofuranosyl]-5-iodopyrimidin-2(1H)-one4-Amino-1-(2-deoxy-2-fluoro-5-O-(hydroxy((hydroxy(phosphonooxy)phosphi nyl)oxy)phosphinyl)-beta-D-arabinofuranosyl)-5-iodo-2(1H)-pyrimidinone

Database identifiers

CAS
79570-63-1
PubChem CID
157388
DTXSID
DTXSID30229782

Properties

Computed structural properties

XLogP
-4.8
Topological polar surface area
248 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
14
Rotatable bonds
8
Heavy atoms
30
Formal charge
0
Complexity
910

Physicochemical properties

Boiling point
824.467 · 824.467±75.00 °C(Press: 760.00 Torr)(predicted)
Density
2.829 · 2.829±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
0.796 · 0.796±0.50(predicted)

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