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

C12H16FN2O13P3 — CID 122543158

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

[[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543158) has the molecular formula C12H16FN2O13P3 and a molecular weight of 508.18 g/mol. Its IUPAC name is [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543158
• Molecular Formula: C12H16FN2O13P3
• Molecular Weight: 508.18 g/mol
• Exact Mass: 507.98
• IUPAC Name: [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1F
• InChI: InChI=1S/C12H16FN2O13P3/c1-2-3-6-10(14-4-8(16)15-6)12-9(13)11(17)7(26-12)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,7,9,11-12,17H,5H2,1H3,(H,15,16)(H,21,22)(H,23,24)(H2,18,19,20)/t7-,9+,11?,12-/m1/s1
• InChIKey: XUQALQSFSKSMIE-DLDKZQDRSA-N
• XLogP: -0.38
• TPSA: 235.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.18
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543158) is [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC#Cc1[nH]c(=O)cnc1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]1F.

What is the InChIKey of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is XUQALQSFSKSMIE-DLDKZQDRSA-N. The full InChI is InChI=1S/C12H16FN2O13P3/c1-2-3-6-10(14-4-8(16)15-6)12-9(13)11(17)7(26-12)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h4,7,9,11-12,17H,5H2,1H3,(H,15,16)(H,21,22)(H,23,24)(H2,18,19,20)/t7-,9+,11?,12-/m1/s1.

What are the key properties of [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 508.18 g/mol, XLogP of -0.38, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-4-fluoro-3-hydroxy-5-(6-oxo-2-prop-1-ynyl-1H-pyrazin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).