4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

C13H16FN3O4 — CID 139752497

About 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one

4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (PubChem CID 139752497) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
• PubChem CID: 139752497
• Molecular Formula: C13H16FN3O4
• Molecular Weight: 297.29 g/mol
• Exact Mass: 297.11
• IUPAC Name: 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
• SMILES: CC#Cc1cn([C@H]2C[C@H](O)[C@](CO)(CF)O2)c(=O)nc1N
• InChI: InChI=1S/C13H16FN3O4/c1-2-3-8-5-17(12(20)16-11(8)15)10-4-9(19)13(6-14,7-18)21-10/h5,9-10,18-19H,4,6-7H2,1H3,(H2,15,16,20)/t9-,10+,13+/m0/s1
• InChIKey: LZTKAPLLKAGOPG-OPQQBVKSSA-N
• XLogP: -0.82
• TPSA: 110.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.29
LogP ≤ 5	-0.82
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-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one (CID 139752497) is 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is CC#Cc1cn([C@H]2C[C@H](O)[C@](CO)(CF)O2)c(=O)nc1N.

What is the InChIKey of 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?

The InChIKey is LZTKAPLLKAGOPG-OPQQBVKSSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-2-3-8-5-17(12(20)16-11(8)15)10-4-9(19)13(6-14,7-18)21-10/h5,9-10,18-19H,4,6-7H2,1H3,(H2,15,16,20)/t9-,10+,13+/m0/s1.

What are the key properties of 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one?

4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one has a molecular weight of 297.29 g/mol, XLogP of -0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one is sourced from PubChem (CID 139752497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).