1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride

C22H45F3N4O7 — CID 159670527

About 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride

1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride (PubChem CID 159670527) has the molecular formula C22H45F3N4O7 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride
• PubChem CID: 159670527
• Molecular Formula: C22H45F3N4O7
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.32
• IUPAC Name: 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride
• SMILES: CCN(CC)CC.CCN(CC)OCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O.F.F.F
• InChI: InChI=1S/C16H27N3O7.C6H15N.3FH/c1-4-18(5-2)25-7-6-24-13-12(21)11(9-20)26-15(13)19-8-10(3)14(22)17-16(19)23;1-4-7(5-2)6-3;;;/h8,11-13,15,20-21H,4-7,9H2,1-3H3,(H,17,22,23);4-6H2,1-3H3;3*1H/t11-,12-,13-,15-;;;;/m1..../s1
• InChIKey: MTYDHPBNWYJWJK-WUNNYWIESA-N
• XLogP: 0.56
• TPSA: 129.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride?

The IUPAC name of 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride (CID 159670527) is 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride?

The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride is CCN(CC)CC.CCN(CC)OCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O.F.F.F.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride?

The InChIKey is MTYDHPBNWYJWJK-WUNNYWIESA-N. The full InChI is InChI=1S/C16H27N3O7.C6H15N.3FH/c1-4-18(5-2)25-7-6-24-13-12(21)11(9-20)26-15(13)19-8-10(3)14(22)17-16(19)23;1-4-7(5-2)6-3;;;/h8,11-13,15,20-21H,4-7,9H2,1-3H3,(H,17,22,23);4-6H2,1-3H3;3*1H/t11-,12-,13-,15-;;;;/m1..../s1.

What are the key properties of 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride?

1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride has a molecular weight of 534.62 g/mol, XLogP of 0.56, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride is sourced from PubChem (CID 159670527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).