4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one

C11H15FN4O4 — CID 122581542

About 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one (PubChem CID 122581542) has the molecular formula C11H15FN4O4 and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 122581542
• Molecular Formula: C11H15FN4O4
• Molecular Weight: 286.26 g/mol
• Exact Mass: 286.11
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one
• SMILES: C=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](CF)[C@@H]1O
• InChI: InChI=1S/C11H15FN4O4/c1-14-11(5-17)8(18)6(4-12)9(20-11)16-3-2-7(13)15-10(16)19/h2-3,6,8-9,17-18H,1,4-5H2,(H2,13,15,19)/t6-,8-,9+,11+/m0/s1
• InChIKey: APHUEIRUDACWSY-WGNDUZGJSA-N
• XLogP: -1.31
• TPSA: 122.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.26
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one (CID 122581542) is 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one is C=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](CF)[C@@H]1O.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is APHUEIRUDACWSY-WGNDUZGJSA-N. The full InChI is InChI=1S/C11H15FN4O4/c1-14-11(5-17)8(18)6(4-12)9(20-11)16-3-2-7(13)15-10(16)19/h2-3,6,8-9,17-18H,1,4-5H2,(H2,13,15,19)/t6-,8-,9+,11+/m0/s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 286.26 g/mol, XLogP of -1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5R)-3-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-5-(methylideneamino)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 122581542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).