tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

C26H31F3N8O10 — CID 155514227

About tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate

tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (PubChem CID 155514227) has the molecular formula C26H31F3N8O10 and a molecular weight of 672.57 g/mol. Its IUPAC name is tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
• PubChem CID: 155514227
• Molecular Formula: C26H31F3N8O10
• Molecular Weight: 672.57 g/mol
• Exact Mass: 672.21
• IUPAC Name: tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate
• SMILES: CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1Cn1cc(CNc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)nn1
• InChI: InChI=1S/C26H31F3N8O10/c1-25(2,3)47-24(43)46-14-6-18(37-9-13(27)20(40)32-23(37)42)44-15(14)10-35-8-12(33-34-35)7-30-17-4-5-36(22(41)31-17)21-26(28,29)19(39)16(11-38)45-21/h4-5,8-9,14-16,18-19,21,38-39H,6-7,10-11H2,1-3H3,(H,30,31,41)(H,32,40,42)/t14-,15+,16+,18+,19+,21+/m0/s1
• InChIKey: PRCCOEONMPKMOZ-ZLIPZANWSA-N
• XLogP: -0.37
• TPSA: 226.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.57
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The IUPAC name of tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate (CID 155514227) is tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate.

What is the SMILES notation for tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The canonical SMILES for tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is CC(C)(C)OC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1Cn1cc(CNc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)nn1.

What is the InChIKey of tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

The InChIKey is PRCCOEONMPKMOZ-ZLIPZANWSA-N. The full InChI is InChI=1S/C26H31F3N8O10/c1-25(2,3)47-24(43)46-14-6-18(37-9-13(27)20(40)32-23(37)42)44-15(14)10-35-8-12(33-34-35)7-30-17-4-5-36(22(41)31-17)21-26(28,29)19(39)16(11-38)45-21/h4-5,8-9,14-16,18-19,21,38-39H,6-7,10-11H2,1-3H3,(H,30,31,41)(H,32,40,42)/t14-,15+,16+,18+,19+,21+/m0/s1.

What are the key properties of tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate?

tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate has a molecular weight of 672.57 g/mol, XLogP of -0.37, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(2R,3S,5R)-2-[[4-[[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]methyl]triazol-1-yl]methyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate is sourced from PubChem (CID 155514227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).