[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C37H43N5O12Si — CID 101487867

About [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 101487867) has the molecular formula C37H43N5O12Si and a molecular weight of 777.86 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 101487867
• Molecular Formula: C37H43N5O12Si
• Molecular Weight: 777.86 g/mol
• Exact Mass: 777.27
• IUPAC Name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: Cc1cn([C@H]2C[C@H](OC(=O)N3C[C@H]4O[C@@H](n5ccc(=O)n(CO)c5=O)[C@@H](O3)[C@@H]4O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C37H43N5O12Si/c1-22-18-40(34(47)38-32(22)46)29-17-25(27(20-43)50-29)52-36(49)42-19-26-30(31(53-42)33(51-26)39-16-15-28(45)41(21-44)35(39)48)54-55(37(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,18,25-27,29-31,33,43-44H,17,19-21H2,1-4H3,(H,38,46,47)/t25-,26+,27+,29+,30+,31-,33+/m0/s1
• InChIKey: FBOIBZCSZHNZRV-VRBAOAEMSA-N
• XLogP: 0.06
• TPSA: 205.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.86
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 101487867) is [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate is Cc1cn([C@H]2C[C@H](OC(=O)N3C[C@H]4O[C@@H](n5ccc(=O)n(CO)c5=O)[C@@H](O3)[C@@H]4O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is FBOIBZCSZHNZRV-VRBAOAEMSA-N. The full InChI is InChI=1S/C37H43N5O12Si/c1-22-18-40(34(47)38-32(22)46)29-17-25(27(20-43)50-29)52-36(49)42-19-26-30(31(53-42)33(51-26)39-16-15-28(45)41(21-44)35(39)48)54-55(37(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,18,25-27,29-31,33,43-44H,17,19-21H2,1-4H3,(H,38,46,47)/t25-,26+,27+,29+,30+,31-,33+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 777.86 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (1S,5R,7R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-7-[3-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]-2,6-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 101487867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).