4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one

C12H14FN3O4 — CID 145393205

About 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one

4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one (PubChem CID 145393205) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
• PubChem CID: 145393205
• Molecular Formula: C12H14FN3O4
• Molecular Weight: 283.26 g/mol
• Exact Mass: 283.10
• IUPAC Name: 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one
• SMILES: C#CC1(F)C(O)C(CO)OC1n1c(C)cc(N)nc1=O
• InChI: InChI=1S/C12H14FN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19)
• InChIKey: ZNDHENKQMWVLRQ-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 110.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.26
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one (CID 145393205) is 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one is C#CC1(F)C(O)C(CO)OC1n1c(C)cc(N)nc1=O.

What is the InChIKey of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?

The InChIKey is ZNDHENKQMWVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-3-12(13)9(18)7(5-17)20-10(12)16-6(2)4-8(14)15-11(16)19/h1,4,7,9-10,17-18H,5H2,2H3,(H2,14,15,19).

What are the key properties of 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one?

4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one has a molecular weight of 283.26 g/mol, XLogP of -1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpyrimidin-2-one is sourced from PubChem (CID 145393205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).