[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16F2N3O12P3 — CID 118019469

About [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118019469) has the molecular formula C10H16F2N3O12P3 and a molecular weight of 501.17 g/mol. Its IUPAC name is [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118019469
• Molecular Formula: C10H16F2N3O12P3
• Molecular Weight: 501.17 g/mol
• Exact Mass: 500.99
• IUPAC Name: [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]2F)c(=O)n1
• InChI: InChI=1S/C10H16F2N3O12P3/c11-4-10(5-24-29(20,21)27-30(22,23)26-28(17,18)19)3-6(12)8(25-10)15-2-1-7(13)14-9(15)16/h1-2,6,8H,3-5H2,(H,20,21)(H,22,23)(H2,13,14,16)(H2,17,18,19)/t6-,8+,10+/m0/s1
• InChIKey: TWTVHSKKZVJJIP-SKWCMTHISA-N
• XLogP: 0.13
• TPSA: 229.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.17
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118019469) is [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn([C@@H]2O[C@](CF)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]2F)c(=O)n1.

What is the InChIKey of [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is TWTVHSKKZVJJIP-SKWCMTHISA-N. The full InChI is InChI=1S/C10H16F2N3O12P3/c11-4-10(5-24-29(20,21)27-30(22,23)26-28(17,18)19)3-6(12)8(25-10)15-2-1-7(13)14-9(15)16/h1-2,6,8H,3-5H2,(H,20,21)(H,22,23)(H2,13,14,16)(H2,17,18,19)/t6-,8+,10+/m0/s1.

What are the key properties of [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 501.17 g/mol, XLogP of 0.13, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118019469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).