[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16FN2O14P3 — CID 127052777

IUPAC[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(=O)c1nccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1F
InChIInChI=1S/C11H16FN2O14P3/c12-6-4(1-2-14-7(6)11(13)17)10-9(16)8(15)5(26-10)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5,8-10,15-16H,3H2,(H2,13,17)(H,21,22)(H,23,24)(H2,18,19,20)/t5-,8-,9-,10+/m1/s1
InChIKeyOSKGOYJWSHDTGH-KBHCAIDQSA-N
MW512.17 g/mol
LogP-1.18
Rot. Bonds9

About [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 127052777) has the molecular formula C11H16FN2O14P3 and a molecular weight of 512.17 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID127052777
Molecular FormulaC11H16FN2O14P3
Molecular Weight512.17 g/mol
Exact Mass511.98
IUPAC Name[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(=O)c1nccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1F
InChIInChI=1S/C11H16FN2O14P3/c12-6-4(1-2-14-7(6)11(13)17)10-9(16)8(15)5(26-10)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5,8-10,15-16H,3H2,(H2,13,17)(H,21,22)(H,23,24)(H2,18,19,20)/t5-,8-,9-,10+/m1/s1
InChIKeyOSKGOYJWSHDTGH-KBHCAIDQSA-N
XLogP-1.18
TPSA265.49 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.17
LogP ≤ 5-1.18
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,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 127052777) is [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(=O)c1nccc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c1F.
What is the InChIKey of [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OSKGOYJWSHDTGH-KBHCAIDQSA-N. The full InChI is InChI=1S/C11H16FN2O14P3/c12-6-4(1-2-14-7(6)11(13)17)10-9(16)8(15)5(26-10)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5,8-10,15-16H,3H2,(H2,13,17)(H,21,22)(H,23,24)(H2,18,19,20)/t5-,8-,9-,10+/m1/s1.
What are the key properties of [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 512.17 g/mol, XLogP of -1.18, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-5-(2-carbamoyl-3-fluoro-4-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 127052777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).