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

C9H15FN3O13P3 — CID 123206309

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

[[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 123206309) has the molecular formula C9H15FN3O13P3 and a molecular weight of 485.15 g/mol. Its IUPAC name is [[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 123206309
• Molecular Formula: C9H15FN3O13P3
• Molecular Weight: 485.15 g/mol
• Exact Mass: 484.98
• IUPAC Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn(C2CC(O)C(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C9H15FN3O13P3/c10-9(4-23-28(19,20)26-29(21,22)25-27(16,17)18)5(14)3-7(24-9)13-2-1-6(11)12-8(13)15/h1-2,5,7,14H,3-4H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)
• InChIKey: NZCALLIDBCVMLD-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.15
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 123206309) is [[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn(C2CC(O)C(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.

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

The InChIKey is NZCALLIDBCVMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN3O13P3/c10-9(4-23-28(19,20)26-29(21,22)25-27(16,17)18)5(14)3-7(24-9)13-2-1-6(11)12-8(13)15/h1-2,5,7,14H,3-4H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18).

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

[[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 485.15 g/mol, XLogP of -0.89, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 123206309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).