6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione

C16H20BrN3O5S — CID 68805146

About 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione

6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 68805146) has the molecular formula C16H20BrN3O5S and a molecular weight of 446.32 g/mol. Its IUPAC name is 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 68805146
• Molecular Formula: C16H20BrN3O5S
• Molecular Weight: 446.32 g/mol
• Exact Mass: 445.03
• IUPAC Name: 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(CBr)sc21
• InChI: InChI=1S/C16H20BrN3O5S/c1-8(2)5-19-15-12(13(22)18(3)16(19)24)11(10(4-17)26-15)14(23)20-6-9(21)7-25-20/h8-9,21H,4-7H2,1-3H3/t9-/m0/s1
• InChIKey: ADANSNCGNOUIRV-VIFPVBQESA-N
• XLogP: 1.06
• TPSA: 93.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.32
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 68805146) is 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3C[C@H](O)CO3)c(CBr)sc21.

What is the InChIKey of 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ADANSNCGNOUIRV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20BrN3O5S/c1-8(2)5-19-15-12(13(22)18(3)16(19)24)11(10(4-17)26-15)14(23)20-6-9(21)7-25-20/h8-9,21H,4-7H2,1-3H3/t9-/m0/s1.

What are the key properties of 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione?

6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 446.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 68805146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).