1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H32N2O6S — CID 54365233

About 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 54365233) has the molecular formula C31H32N2O6S and a molecular weight of 560.67 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 54365233
• Molecular Formula: C31H32N2O6S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.20
• IUPAC Name: 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COC(OC)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C31H32N2O6S/c1-21-20-33(29(36)32-28(21)35)26-19-25(34)27(39-26)31(37-2,38-3)40-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20,25-27,34H,19H2,1-3H3,(H,32,35,36)/t25-,26+,27-/m0/s1
• InChIKey: UPHSJZGLMCGCMX-VJGNERBWSA-N
• XLogP: 4.17
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 54365233) is 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC(OC)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is UPHSJZGLMCGCMX-VJGNERBWSA-N. The full InChI is InChI=1S/C31H32N2O6S/c1-21-20-33(29(36)32-28(21)35)26-19-25(34)27(39-26)31(37-2,38-3)40-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,20,25-27,34H,19H2,1-3H3,(H,32,35,36)/t25-,26+,27-/m0/s1.

What are the key properties of 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 560.67 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 54365233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).