[[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H14FN2O14P3 — CID 122543114

IUPAC[[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1cnc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(F)[nH]1
InChIInChI=1S/C9H14FN2O14P3/c10-9-5(11-1-4(13)12-9)8-7(15)6(14)3(24-8)2-23-28(19,20)26-29(21,22)25-27(16,17)18/h1,3,6-8,14-15H,2H2,(H,12,13)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,6?,7+,8+/m1/s1
InChIKeyQFNDEUJFQRLRPE-HPIVUBFCSA-N
MW486.13 g/mol
LogP-1.59
Rot. Bonds8

About [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543114) has the molecular formula C9H14FN2O14P3 and a molecular weight of 486.13 g/mol. Its IUPAC name is [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122543114
Molecular FormulaC9H14FN2O14P3
Molecular Weight486.13 g/mol
Exact Mass485.96
IUPAC Name[[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1cnc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(F)[nH]1
InChIInChI=1S/C9H14FN2O14P3/c10-9-5(11-1-4(13)12-9)8-7(15)6(14)3(24-8)2-23-28(19,20)26-29(21,22)25-27(16,17)18/h1,3,6-8,14-15H,2H2,(H,12,13)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,6?,7+,8+/m1/s1
InChIKeyQFNDEUJFQRLRPE-HPIVUBFCSA-N
XLogP-1.59
TPSA255.26 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.13
LogP ≤ 5-1.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543114) is [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1cnc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(F)[nH]1.
What is the InChIKey of [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QFNDEUJFQRLRPE-HPIVUBFCSA-N. The full InChI is InChI=1S/C9H14FN2O14P3/c10-9-5(11-1-4(13)12-9)8-7(15)6(14)3(24-8)2-23-28(19,20)26-29(21,22)25-27(16,17)18/h1,3,6-8,14-15H,2H2,(H,12,13)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,6?,7+,8+/m1/s1.
What are the key properties of [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 486.13 g/mol, XLogP of -1.59, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5S)-5-(2-fluoro-6-oxo-1H-pyrazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).