5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione

C19H19BrN2O7 — CID 173430494

About 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione

5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 173430494) has the molecular formula C19H19BrN2O7 and a molecular weight of 467.27 g/mol. Its IUPAC name is 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 173430494
• Molecular Formula: C19H19BrN2O7
• Molecular Weight: 467.27 g/mol
• Exact Mass: 466.04
• IUPAC Name: 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=C(COc1ccccc1)C(O)[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C19H19BrN2O7/c20-7-6-11-9-22(19(27)21-18(11)26)15-8-13(23)17(29-15)16(25)14(24)10-28-12-4-2-1-3-5-12/h1-7,9,13,15-17,23,25H,8,10H2,(H,21,26,27)/t13-,15+,16?,17-/m0/s1
• InChIKey: WUFUFWUTTUOMJC-YZKFAUGJSA-N
• XLogP: 0.56
• TPSA: 130.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.27
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 173430494) is 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(COc1ccccc1)C(O)[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is WUFUFWUTTUOMJC-YZKFAUGJSA-N. The full InChI is InChI=1S/C19H19BrN2O7/c20-7-6-11-9-22(19(27)21-18(11)26)15-8-13(23)17(29-15)16(25)14(24)10-28-12-4-2-1-3-5-12/h1-7,9,13,15-17,23,25H,8,10H2,(H,21,26,27)/t13-,15+,16?,17-/m0/s1.

What are the key properties of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione?

5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 467.27 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 173430494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).