1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C39H50N2O7SSi — CID 22878656

About 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22878656) has the molecular formula C39H50N2O7SSi and a molecular weight of 718.99 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 22878656
• Molecular Formula: C39H50N2O7SSi
• Molecular Weight: 718.99 g/mol
• Exact Mass: 718.31
• IUPAC Name: 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@@]2(CSC)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C39H50N2O7SSi/c1-26-24-41(35(44)40-33(26)42)32-23-38(45,50(8,9)36(2,3)4)37(48-32,25-49-7)34(43)39(27-13-11-10-12-14-27,28-15-19-30(46-5)20-16-28)29-17-21-31(47-6)22-18-29/h10-22,24,32,34,43,45H,23,25H2,1-9H3,(H,40,42,44)/t32-,34?,37-,38-/m1/s1
• InChIKey: RJORMSIWVXXJGA-ZXWCMBKLSA-N
• XLogP: 6.06
• TPSA: 123.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.99
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 22878656) is 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@@]2(CSC)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is RJORMSIWVXXJGA-ZXWCMBKLSA-N. The full InChI is InChI=1S/C39H50N2O7SSi/c1-26-24-41(35(44)40-33(26)42)32-23-38(45,50(8,9)36(2,3)4)37(48-32,25-49-7)34(43)39(27-13-11-10-12-14-27,28-15-19-30(46-5)20-16-28)29-17-21-31(47-6)22-18-29/h10-22,24,32,34,43,45H,23,25H2,1-9H3,(H,40,42,44)/t32-,34?,37-,38-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 718.99 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]-5-(methylsulfanylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 22878656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).