[[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16F3N2O13P3 — CID 118151176

About [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118151176) has the molecular formula C11H16F3N2O13P3 and a molecular weight of 534.17 g/mol. Its IUPAC name is [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118151176
• Molecular Formula: C11H16F3N2O13P3
• Molecular Weight: 534.17 g/mol
• Exact Mass: 533.98
• IUPAC Name: [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1[nH]c(=O)n(CC(F)(F)F)cc1[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C11H16F3N2O13P3/c12-11(13,14)5-16-3-7(9(17)15-10(16)18)8-2-1-6(27-8)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6,8H,1-2,4-5H2,(H,22,23)(H,24,25)(H,15,17,18)(H2,19,20,21)/t6-,8+/m0/s1
• InChIKey: NJEIQAFVQOUXGR-POYBYMJQSA-N
• XLogP: 0.66
• TPSA: 223.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.17
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118151176) is [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n(CC(F)(F)F)cc1[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is NJEIQAFVQOUXGR-POYBYMJQSA-N. The full InChI is InChI=1S/C11H16F3N2O13P3/c12-11(13,14)5-16-3-7(9(17)15-10(16)18)8-2-1-6(27-8)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,6,8H,1-2,4-5H2,(H,22,23)(H,24,25)(H,15,17,18)(H2,19,20,21)/t6-,8+/m0/s1.

What are the key properties of [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 534.17 g/mol, XLogP of 0.66, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118151176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).