3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H39N3O7Si — CID 150017629

About 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 150017629) has the molecular formula C30H39N3O7Si and a molecular weight of 581.74 g/mol. Its IUPAC name is 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 150017629
• Molecular Formula: C30H39N3O7Si
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](OCc3ccccc3[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C30H39N3O7Si/c1-21-17-31(29(35)32(28(21)34)18-22-12-8-7-9-13-22)27-16-25(26(40-27)20-39-41(5,6)30(2,3)4)38-19-23-14-10-11-15-24(23)33(36)37/h7-15,17,25-27H,16,18-20H2,1-6H3/t25-,26+,27+/m0/s1
• InChIKey: DEPASIPFGQVGHP-OYUWMTPXSA-N
• XLogP: 5.17
• TPSA: 114.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 150017629) is 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](OCc3ccccc3[N+](=O)[O-])[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)n(Cc2ccccc2)c1=O.

What is the InChIKey of 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is DEPASIPFGQVGHP-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H39N3O7Si/c1-21-17-31(29(35)32(28(21)34)18-22-12-8-7-9-13-22)27-16-25(26(40-27)20-39-41(5,6)30(2,3)4)38-19-23-14-10-11-15-24(23)33(36)37/h7-15,17,25-27H,16,18-20H2,1-6H3/t25-,26+,27+/m0/s1.

What are the key properties of 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 581.74 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 150017629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).