1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione

C27H35F3N2O7Si — CID 139611619

About 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 139611619) has the molecular formula C27H35F3N2O7Si and a molecular weight of 584.66 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 139611619
• Molecular Formula: C27H35F3N2O7Si
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.22
• IUPAC Name: 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
• SMILES: CC(C)C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccco3)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H35F3N2O7Si/c1-17(2)10-8-12-37-20-14-22(39-21(20)16-38-40(6,7)26(3,4)5)31-15-18(27(28,29)30)23(33)32(25(31)35)24(34)19-11-9-13-36-19/h9,11,13,15,17,20-22H,12,14,16H2,1-7H3/t20-,21+,22+/m0/s1
• InChIKey: ZSSKLDBHTUXARD-BHDDXSALSA-N
• XLogP: 4.66
• TPSA: 101.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 139611619) is 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione is CC(C)C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccco3)c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

The InChIKey is ZSSKLDBHTUXARD-BHDDXSALSA-N. The full InChI is InChI=1S/C27H35F3N2O7Si/c1-17(2)10-8-12-37-20-14-22(39-21(20)16-38-40(6,7)26(3,4)5)31-15-18(27(28,29)30)23(33)32(25(31)35)24(34)19-11-9-13-36-19/h9,11,13,15,17,20-22H,12,14,16H2,1-7H3/t20-,21+,22+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 584.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylpent-2-ynoxy)oxolan-2-yl]-3-(furan-2-carbonyl)-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 139611619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).