1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C19H32N2O5Si — CID 11553013

About 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11553013) has the molecular formula C19H32N2O5Si and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 11553013
• Molecular Formula: C19H32N2O5Si
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.21
• IUPAC Name: 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C19H32N2O5Si/c1-8-9-14(26-27(6,7)19(3,4)5)16-13(22)10-15(25-16)21-11-12(2)17(23)20-18(21)24/h8,11,13-16,22H,1,9-10H2,2-7H3,(H,20,23,24)/t13-,14-,15+,16-/m0/s1
• InChIKey: UDDCHIJTTOMRCK-JONQDZQNSA-N
• XLogP: 2.46
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11553013) is 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is UDDCHIJTTOMRCK-JONQDZQNSA-N. The full InChI is InChI=1S/C19H32N2O5Si/c1-8-9-14(26-27(6,7)19(3,4)5)16-13(22)10-15(25-16)21-11-12(2)17(23)20-18(21)24/h8,11,13-16,22H,1,9-10H2,2-7H3,(H,20,23,24)/t13-,14-,15+,16-/m0/s1.

What are the key properties of 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 396.56 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11553013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).