4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C20H24BrFN3O7P — CID 159268191

About 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 159268191) has the molecular formula C20H24BrFN3O7P and a molecular weight of 548.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 159268191
• Molecular Formula: C20H24BrFN3O7P
• Molecular Weight: 548.30 g/mol
• Exact Mass: 547.05
• IUPAC Name: 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(Br)C1O)Oc1ccccc1
• InChI: InChI=1S/C20H24BrFN3O7P/c1-12(13(2)26)11-33(29,32-14-6-4-3-5-7-14)30-10-15-17(27)20(21,22)18(31-15)25-9-8-16(23)24-19(25)28/h3-9,12,15,17-18,27H,10-11H2,1-2H3,(H2,23,24,28)/t12-,15-,17?,18-,20-,33?/m1/s1
• InChIKey: YUDJBRMPYFIXHZ-BHHKHZPTSA-N
• XLogP: 2.66
• TPSA: 142.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.30
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 159268191) is 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is CC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@](F)(Br)C1O)Oc1ccccc1.

What is the InChIKey of 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is YUDJBRMPYFIXHZ-BHHKHZPTSA-N. The full InChI is InChI=1S/C20H24BrFN3O7P/c1-12(13(2)26)11-33(29,32-14-6-4-3-5-7-14)30-10-15-17(27)20(21,22)18(31-15)25-9-8-16(23)24-19(25)28/h3-9,12,15,17-18,27H,10-11H2,1-2H3,(H2,23,24,28)/t12-,15-,17?,18-,20-,33?/m1/s1.

What are the key properties of 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 548.30 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 159268191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).