1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione

C45H54N2O7SSi — CID 11556856

About 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione (PubChem CID 11556856) has the molecular formula C45H54N2O7SSi and a molecular weight of 795.09 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
• PubChem CID: 11556856
• Molecular Formula: C45H54N2O7SSi
• Molecular Weight: 795.09 g/mol
• Exact Mass: 794.34
• IUPAC Name: 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione
• SMILES: COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)n(CCSc4ccccc4)c3=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H54N2O7SSi/c1-32-30-47(43(49)46(42(32)48)27-28-55-38-17-13-10-14-18-38)41-29-39(40(53-41)31-52-56(7,8)44(2,3)4)54-45(33-15-11-9-12-16-33,34-19-23-36(50-5)24-20-34)35-21-25-37(51-6)26-22-35/h9-26,30,39-41H,27-29,31H2,1-8H3/t39-,40+,41+/m0/s1
• InChIKey: DDGBZSKZUVYULY-NJZAESGASA-N
• XLogP: 8.81
• TPSA: 90.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.09
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione (CID 11556856) is 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione is COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)n(CCSc4ccccc4)c3=O)O[C@@H]2CO[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?

The InChIKey is DDGBZSKZUVYULY-NJZAESGASA-N. The full InChI is InChI=1S/C45H54N2O7SSi/c1-32-30-47(43(49)46(42(32)48)27-28-55-38-17-13-10-14-18-38)41-29-39(40(53-41)31-52-56(7,8)44(2,3)4)54-45(33-15-11-9-12-16-33,34-19-23-36(50-5)24-20-34)35-21-25-37(51-6)26-22-35/h9-26,30,39-41H,27-29,31H2,1-8H3/t39-,40+,41+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione has a molecular weight of 795.09 g/mol, XLogP of 8.81, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-3-(2-phenylsulfanylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11556856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).