tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C92H136BrN8O32P3Si3 — CID 160845607

About tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 160845607) has the molecular formula C92H136BrN8O32P3Si3 and a molecular weight of 2123.21 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 160845607
• Molecular Formula: C92H136BrN8O32P3Si3
• Molecular Weight: 2123.21 g/mol
• Exact Mass: 2120.70
• IUPAC Name: tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](n2cc(COC/C=C/c3ccccc3)c(=O)[nH]c2=O)O[C@@H]1CO.CC[C@H]1O[C@@H](n2cc(CBr)c(=O)n(C(=O)OC(C)(C)C)c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@H]1O[C@@H](n2cc(COC/C=C/c3ccccc3)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1COC/C=C/c1ccccc1
• InChI: InChI=1S/C26H38N2O5Si.C25H36N2O6Si.C22H37BrN2O6Si.C19H25N2O15P3/c1-7-21-22(33-34(5,6)26(2,3)4)16-23(32-21)28-17-20(24(29)27-25(28)30)18-31-15-11-14-19-12-9-8-10-13-19;1-25(2,3)34(4,5)33-20-14-22(32-21(20)16-28)27-15-19(23(29)26-24(27)30)17-31-13-9-12-18-10-7-6-8-11-18;1-10-15-16(31-32(8,9)22(5,6)7)11-17(29-15)24-13-14(12-23)18(26)25(19(24)27)20(28)30-21(2,3)4;22-15-9-17(34-16(15)12-33-38(28,29)36-39(30,31)35-37(25,26)27)21-10-14(18(23)20-19(21)24)11-32-8-4-7-13-5-2-1-3-6-13/h8-14,17,21-23H,7,15-16,18H2,1-6H3,(H,27,29,30);6-12,15,20-22,28H,13-14,16-17H2,1-5H3,(H,26,29,30);13,15-17H,10-12H2,1-9H3;1-7,10,15-17,22H,8-9,11-12H2,(H,28,29)(H,30,31)(H,20,23,24)(H2,25,26,27)/b14-11+;12-9+;;7-4+/t21-,22-,23-;20-,21-,22-;2*15-,16-,17-/m1111/s1
• InChIKey: SIPIKGAAMVPWTD-JNRCJGGYSA-N
• XLogP: 13.83
• TPSA: 527.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2123.21
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 160845607) is tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](n2cc(COC/C=C/c3ccccc3)c(=O)[nH]c2=O)O[C@@H]1CO.CC[C@H]1O[C@@H](n2cc(CBr)c(=O)n(C(=O)OC(C)(C)C)c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.CC[C@H]1O[C@@H](n2cc(COC/C=C/c3ccccc3)c(=O)[nH]c2=O)C[C@H]1O[Si](C)(C)C(C)(C)C.O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1COC/C=C/c1ccccc1.

What is the InChIKey of tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is SIPIKGAAMVPWTD-JNRCJGGYSA-N. The full InChI is InChI=1S/C26H38N2O5Si.C25H36N2O6Si.C22H37BrN2O6Si.C19H25N2O15P3/c1-7-21-22(33-34(5,6)26(2,3)4)16-23(32-21)28-17-20(24(29)27-25(28)30)18-31-15-11-14-19-12-9-8-10-13-19;1-25(2,3)34(4,5)33-20-14-22(32-21(20)16-28)27-15-19(23(29)26-24(27)30)17-31-13-9-12-18-10-7-6-8-11-18;1-10-15-16(31-32(8,9)22(5,6)7)11-17(29-15)24-13-14(12-23)18(26)25(19(24)27)20(28)30-21(2,3)4;22-15-9-17(34-16(15)12-33-38(28,29)36-39(30,31)35-37(25,26)27)21-10-14(18(23)20-19(21)24)11-32-8-4-7-13-5-2-1-3-6-13/h8-14,17,21-23H,7,15-16,18H2,1-6H3,(H,27,29,30);6-12,15,20-22,28H,13-14,16-17H2,1-5H3,(H,26,29,30);13,15-17H,10-12H2,1-9H3;1-7,10,15-17,22H,8-9,11-12H2,(H,28,29)(H,30,31)(H,20,23,24)(H2,25,26,27)/b14-11+;12-9+;;7-4+/t21-,22-,23-;20-,21-,22-;2*15-,16-,17-/m1111/s1.

What are the key properties of tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 2123.21 g/mol, XLogP of 13.83, 36 rotatable bonds, 9 hydrogen bond donors, and 33 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-ethyloxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione;[[(2R,3R,5R)-5-[2,4-dioxo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 160845607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).