tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate

C22H32F3N2O12P — CID 171568460

About tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate

tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate (PubChem CID 171568460) has the molecular formula C22H32F3N2O12P and a molecular weight of 604.47 g/mol. Its IUPAC name is tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate.

Molecular Properties

• Compound Name: tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate
• PubChem CID: 171568460
• Molecular Formula: C22H32F3N2O12P
• Molecular Weight: 604.47 g/mol
• Exact Mass: 604.16
• IUPAC Name: tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate
• SMILES: CC(C)(C)OC(=O)OCOP(OCOC(=O)OC(C)(C)C)OCC1CCC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C22H32F3N2O12P/c1-20(2,3)38-18(30)32-11-35-40(36-12-33-19(31)39-21(4,5)6)34-10-13-7-8-15(37-13)27-9-14(22(23,24)25)16(28)26-17(27)29/h9,13,15H,7-8,10-12H2,1-6H3,(H,26,28,29)
• InChIKey: BHCPQAXETWBCEX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 162.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate?

The IUPAC name of tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate (CID 171568460) is tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate.

What is the SMILES notation for tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate?

The canonical SMILES for tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate is CC(C)(C)OC(=O)OCOP(OCOC(=O)OC(C)(C)C)OCC1CCC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)O1.

What is the InChIKey of tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate?

The InChIKey is BHCPQAXETWBCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N2O12P/c1-20(2,3)38-18(30)32-11-35-40(36-12-33-19(31)39-21(4,5)6)34-10-13-7-8-15(37-13)27-9-14(22(23,24)25)16(28)26-17(27)29/h9,13,15H,7-8,10-12H2,1-6H3,(H,26,28,29).

What are the key properties of tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate?

tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate has a molecular weight of 604.47 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [[5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]oxolan-2-yl]methoxy-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphanyl]oxymethyl carbonate is sourced from PubChem (CID 171568460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).