[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid

C19H25BrF3N3O8 — CID 68502573

About [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid (PubChem CID 68502573) has the molecular formula C19H25BrF3N3O8 and a molecular weight of 560.32 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 68502573
• Molecular Formula: C19H25BrF3N3O8
• Molecular Weight: 560.32 g/mol
• Exact Mass: 559.08
• IUPAC Name: [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid
• SMILES: C=COC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCCCN.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24BrN3O6.C2HF3O2/c1-2-25-10-13-12(27-15(22)6-4-3-5-7-19)8-14(26-13)21-9-11(18)16(23)20-17(21)24;3-2(4,5)1(6)7/h2,9,12-14H,1,3-8,10,19H2,(H,20,23,24);(H,6,7)/t12-,13+,14+;/m0./s1
• InChIKey: TYCVZVYJIFCTQT-SOIKFHLCSA-N
• XLogP: 1.81
• TPSA: 162.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.32
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid (CID 68502573) is [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid is C=COC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1OC(=O)CCCCCN.O=C(O)C(F)(F)F.

What is the InChIKey of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid?

The InChIKey is TYCVZVYJIFCTQT-SOIKFHLCSA-N. The full InChI is InChI=1S/C17H24BrN3O6.C2HF3O2/c1-2-25-10-13-12(27-15(22)6-4-3-5-7-19)8-14(26-13)21-9-11(18)16(23)20-17(21)24;3-2(4,5)1(6)7/h2,9,12-14H,1,3-8,10,19H2,(H,20,23,24);(H,6,7)/t12-,13+,14+;/m0./s1.

What are the key properties of [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid?

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 560.32 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(ethenoxymethyl)oxolan-3-yl] 6-aminohexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68502573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).