[(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

C23H23F3N2O8 — CID 139611860

About [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 139611860) has the molecular formula C23H23F3N2O8 and a molecular weight of 512.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 139611860
• Molecular Formula: C23H23F3N2O8
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.14
• IUPAC Name: [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccco3)c2=O)O[C@@H]1COC(=O)C(C)(C)C
• InChI: InChI=1S/C23H23F3N2O8/c1-5-8-33-15-10-17(36-16(15)12-35-20(31)22(2,3)4)27-11-13(23(24,25)26)18(29)28(21(27)32)19(30)14-7-6-9-34-14/h1,6-7,9,11,15-17H,8,10,12H2,2-4H3/t15-,16+,17+/m0/s1
• InChIKey: MXEDHGYNIULMJL-GVDBMIGSSA-N
• XLogP: 2.21
• TPSA: 118.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 139611860) is [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccco3)c2=O)O[C@@H]1COC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is MXEDHGYNIULMJL-GVDBMIGSSA-N. The full InChI is InChI=1S/C23H23F3N2O8/c1-5-8-33-15-10-17(36-16(15)12-35-20(31)22(2,3)4)27-11-13(23(24,25)26)18(29)28(21(27)32)19(30)14-7-6-9-34-14/h1,6-7,9,11,15-17H,8,10,12H2,2-4H3/t15-,16+,17+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 512.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-[3-(furan-2-carbonyl)-2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 139611860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).