1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H37N5O4Si — CID 122178204

About 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 122178204) has the molecular formula C30H37N5O4Si and a molecular weight of 559.74 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 122178204
• Molecular Formula: C30H37N5O4Si
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](n3nncc3-c3ccc(-c4ccccc4)cc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H37N5O4Si/c1-20-18-34(29(37)32-28(20)36)27-16-24(26(39-27)19-38-40(5,6)30(2,3)4)35-25(17-31-33-35)23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-15,17-18,24,26-27H,16,19H2,1-6H3,(H,32,36,37)/t24-,26+,27+/m0/s1
• InChIKey: DDFSMBBHCVOANW-WYMJOSIYSA-N
• XLogP: 5.32
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 122178204) is 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](n3nncc3-c3ccc(-c4ccccc4)cc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O.

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

The InChIKey is DDFSMBBHCVOANW-WYMJOSIYSA-N. The full InChI is InChI=1S/C30H37N5O4Si/c1-20-18-34(29(37)32-28(20)36)27-16-24(26(39-27)19-38-40(5,6)30(2,3)4)35-25(17-31-33-35)23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-15,17-18,24,26-27H,16,19H2,1-6H3,(H,32,36,37)/t24-,26+,27+/m0/s1.

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

1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 559.74 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[5-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 122178204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).