tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione

C73H101BrF3IN8O24Si2 — CID 160611934

About tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione

tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione (PubChem CID 160611934) has the molecular formula C73H101BrF3IN8O24Si2 and a molecular weight of 1794.62 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione
• PubChem CID: 160611934
• Molecular Formula: C73H101BrF3IN8O24Si2
• Molecular Weight: 1794.62 g/mol
• Exact Mass: 1792.46
• IUPAC Name: tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione
• SMILES: CC(C)(C)OC(=O)n1c(=O)c(CBr)cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O.CC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCCC(=O)C(F)(F)F)cc1[N+](=O)[O-].CC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(I)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H49BrN2O7Si2.C26H28F3N3O9.C20H24IN3O8/c1-25(2,3)36-24(33)30-22(31)18(15-28)16-29(23(30)32)21-14-19(37-39(12,13)27(7,8)9)20(35-21)17-34-38(10,11)26(4,5)6;1-14(2)23(17-8-7-15(9-18(17)32(38)39)5-3-4-6-21(35)26(27,28)29)40-13-16-11-31(25(37)30-24(16)36)22-10-19(34)20(12-33)41-22;1-10(2)18(13-4-3-12(21)5-14(13)24(29)30)31-9-11-7-23(20(28)22-19(11)27)17-6-15(26)16(8-25)32-17/h16,19-21H,14-15,17H2,1-13H3;7-9,11,14,19-20,22-23,33-34H,4,6,10,12-13H2,1-2H3,(H,30,36,37);3-5,7,10,15-18,25-26H,6,8-9H2,1-2H3,(H,22,27,28)/t19-,20-,21-;19-,20-,22-,23-;15-,16-,17-,18-/m111/s1
• InChIKey: RFPGFFSMAKNQKJ-QBTUSMCBSA-N
• XLogP: 10.25
• TPSA: 428.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.62
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione?

The IUPAC name of tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione (CID 160611934) is tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione.

What is the SMILES notation for tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione?

The canonical SMILES for tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione is CC(C)(C)OC(=O)n1c(=O)c(CBr)cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c1=O.CC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCCC(=O)C(F)(F)F)cc1[N+](=O)[O-].CC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccc(I)cc1[N+](=O)[O-].

What is the InChIKey of tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione?

The InChIKey is RFPGFFSMAKNQKJ-QBTUSMCBSA-N. The full InChI is InChI=1S/C27H49BrN2O7Si2.C26H28F3N3O9.C20H24IN3O8/c1-25(2,3)36-24(33)30-22(31)18(15-28)16-29(23(30)32)21-14-19(37-39(12,13)27(7,8)9)20(35-21)17-34-38(10,11)26(4,5)6;1-14(2)23(17-8-7-15(9-18(17)32(38)39)5-3-4-6-21(35)26(27,28)29)40-13-16-11-31(25(37)30-24(16)36)22-10-19(34)20(12-33)41-22;1-10(2)18(13-4-3-12(21)5-14(13)24(29)30)31-9-11-7-23(20(28)22-19(11)27)17-6-15(26)16(8-25)32-17/h16,19-21H,14-15,17H2,1-13H3;7-9,11,14,19-20,22-23,33-34H,4,6,10,12-13H2,1-2H3,(H,30,36,37);3-5,7,10,15-18,25-26H,6,8-9H2,1-2H3,(H,22,27,28)/t19-,20-,21-;19-,20-,22-,23-;15-,16-,17-,18-/m111/s1.

What are the key properties of tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione?

tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 1794.62 g/mol, XLogP of 10.25, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 160611934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).