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

C11H18F2N3O13P3 — CID 78137565

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

[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 78137565) has the molecular formula C11H18F2N3O13P3 and a molecular weight of 531.19 g/mol. Its IUPAC name is [[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 78137565
• Molecular Formula: C11H18F2N3O13P3
• Molecular Weight: 531.19 g/mol
• Exact Mass: 531.00
• IUPAC Name: [[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(N)nc2=O)C(F)(F)C1O
• InChI: InChI=1S/C11H18F2N3O13P3/c1-2-10(5-26-31(22,23)29-32(24,25)28-30(19,20)21)7(17)11(12,13)8(27-10)16-4-3-6(14)15-9(16)18/h3-4,7-8,17H,2,5H2,1H3,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)
• InChIKey: HJTOVWUYGHXYRP-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.19
LogP ≤ 5	-0.16
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-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 78137565) is [[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(N)nc2=O)C(F)(F)C1O.

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

The InChIKey is HJTOVWUYGHXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N3O13P3/c1-2-10(5-26-31(22,23)29-32(24,25)28-30(19,20)21)7(17)11(12,13)8(27-10)16-4-3-6(14)15-9(16)18/h3-4,7-8,17H,2,5H2,1H3,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21).

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

[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 531.19 g/mol, XLogP of -0.16, 9 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-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 78137565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).