[[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H18ClFN3O13P3 — CID 170220548

About [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 170220548) has the molecular formula C11H18ClFN3O13P3 and a molecular weight of 547.65 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 170220548
• Molecular Formula: C11H18ClFN3O13P3
• Molecular Weight: 547.65 g/mol
• Exact Mass: 546.97
• IUPAC Name: [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc(=O)n(C[C@H]2C[C@H](O)[C@@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1F
• InChI: InChI=1S/C11H18ClFN3O13P3/c12-4-11(5-26-31(22,23)29-32(24,25)28-30(19,20)21)8(17)1-6(27-11)2-16-3-7(13)9(14)15-10(16)18/h3,6,8,17H,1-2,4-5H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t6-,8+,11-/m1/s1
• InChIKey: NYHQUHCXSZBSSN-CDOJRTKCSA-N
• XLogP: -0.56
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 170220548) is [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(=O)n(C[C@H]2C[C@H](O)[C@@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1F.

What is the InChIKey of [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NYHQUHCXSZBSSN-CDOJRTKCSA-N. The full InChI is InChI=1S/C11H18ClFN3O13P3/c12-4-11(5-26-31(22,23)29-32(24,25)28-30(19,20)21)8(17)1-6(27-11)2-16-3-7(13)9(14)15-10(16)18/h3,6,8,17H,1-2,4-5H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t6-,8+,11-/m1/s1.

What are the key properties of [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 547.65 g/mol, XLogP of -0.56, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl]-2-(chloromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170220548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).