[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate

C33H59N3O6Si — CID 71535240

About [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate

[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate (PubChem CID 71535240) has the molecular formula C33H59N3O6Si and a molecular weight of 621.94 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
• PubChem CID: 71535240
• Molecular Formula: C33H59N3O6Si
• Molecular Weight: 621.94 g/mol
• Exact Mass: 621.42
• IUPAC Name: [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](N)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C33H59N3O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(38)42-30-29(34)26(25-40-43(5,6)33(2,3)4)41-31(30)36-24-23-27(37)35-32(36)39/h14-15,23-24,26,29-31H,7-13,16-22,25,34H2,1-6H3,(H,35,37,39)/b15-14-/t26-,29+,30-,31-/m1/s1
• InChIKey: SWSINQSVVCCKKE-ZYOXICDZSA-N
• XLogP: 6.73
• TPSA: 125.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.94
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate (CID 71535240) is [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](N)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?

The InChIKey is SWSINQSVVCCKKE-ZYOXICDZSA-N. The full InChI is InChI=1S/C33H59N3O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(38)42-30-29(34)26(25-40-43(5,6)33(2,3)4)41-31(30)36-24-23-27(37)35-32(36)39/h14-15,23-24,26,29-31H,7-13,16-22,25,34H2,1-6H3,(H,35,37,39)/b15-14-/t26-,29+,30-,31-/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate?

[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate has a molecular weight of 621.94 g/mol, XLogP of 6.73, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 71535240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).