1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C39H49N3O9Si — CID 57249527

About 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 57249527) has the molecular formula C39H49N3O9Si and a molecular weight of 731.92 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 57249527
• Molecular Formula: C39H49N3O9Si
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.32
• IUPAC Name: 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@](CC[N+](=O)[O-])(n3cc(C)c(=O)[nH]c3=O)CC2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H49N3O9Si/c1-27-25-41(36(44)40-35(27)43)38(22-23-42(45)46)24-33(51-52(7,8)37(2,3)4)34(50-38)26-49-39(28-12-10-9-11-13-28,29-14-18-31(47-5)19-15-29)30-16-20-32(48-6)21-17-30/h9-21,25,33-34H,22-24,26H2,1-8H3,(H,40,43,44)/t33?,34-,38-/m1/s1
• InChIKey: MGXJRWJXERRBPP-MHRCNDRKSA-N
• XLogP: 6.37
• TPSA: 144.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 57249527) is 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@](CC[N+](=O)[O-])(n3cc(C)c(=O)[nH]c3=O)CC2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is MGXJRWJXERRBPP-MHRCNDRKSA-N. The full InChI is InChI=1S/C39H49N3O9Si/c1-27-25-41(36(44)40-35(27)43)38(22-23-42(45)46)24-33(51-52(7,8)37(2,3)4)34(50-38)26-49-39(28-12-10-9-11-13-28,29-14-18-31(47-5)19-15-29)30-16-20-32(48-6)21-17-30/h9-21,25,33-34H,22-24,26H2,1-8H3,(H,40,43,44)/t33?,34-,38-/m1/s1.

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

1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 731.92 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 57249527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).