N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

C32H35N3O4SSi — CID 10077037

About N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10077037) has the molecular formula C32H35N3O4SSi and a molecular weight of 585.80 g/mol. Its IUPAC name is N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 10077037
• Molecular Formula: C32H35N3O4SSi
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.21
• IUPAC Name: N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
• SMILES: Cc1cn([C@@H]2CS[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)nc1NC(=O)c1ccccc1
• InChI: InChI=1S/C32H35N3O4SSi/c1-23-20-35(31(37)34-29(23)33-30(36)24-14-8-5-9-15-24)27-22-40-28(39-27)21-38-41(32(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,27-28H,21-22H2,1-4H3,(H,33,34,36,37)/t27-,28+/m0/s1
• InChIKey: CVBPGNUUNYDCEM-WUFINQPMSA-N
• XLogP: 4.97
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide (CID 10077037) is N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is Cc1cn([C@@H]2CS[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)nc1NC(=O)c1ccccc1.

What is the InChIKey of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is CVBPGNUUNYDCEM-WUFINQPMSA-N. The full InChI is InChI=1S/C32H35N3O4SSi/c1-23-20-35(31(37)34-29(23)33-30(36)24-14-8-5-9-15-24)27-22-40-28(39-27)21-38-41(32(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-20,27-28H,21-22H2,1-4H3,(H,33,34,36,37)/t27-,28+/m0/s1.

What are the key properties of N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 585.80 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10077037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).