1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C20H25FN3O8P — CID 59585155

About 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 59585155) has the molecular formula C20H25FN3O8P and a molecular weight of 488.42 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 59585155
• Molecular Formula: C20H25FN3O8P
• Molecular Weight: 488.42 g/mol
• Exact Mass: 488.16
• IUPAC Name: 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [2H]C([2H])([2H])[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(C)=O
• InChI: InChI=1S/C20H25FN3O8P/c1-12(13(2)25)23-33(29,32-14-7-5-4-6-8-14)30-11-15-17(27)20(3,21)18(31-15)24-10-9-16(26)22-19(24)28/h4-10,12,15,17-18,27H,11H2,1-3H3,(H,23,29)(H,22,26,28)/t12-,15+,17+,18+,20+,33-/m0/s1/i1D3
• InChIKey: DMJWZQVFZQNHCK-YJTJYTMUSA-N
• XLogP: 1.29
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 59585155) is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is [2H]C([2H])([2H])[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(C)=O.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is DMJWZQVFZQNHCK-YJTJYTMUSA-N. The full InChI is InChI=1S/C20H25FN3O8P/c1-12(13(2)25)23-33(29,32-14-7-5-4-6-8-14)30-11-15-17(27)20(3,21)18(31-15)24-10-9-16(26)22-19(24)28/h4-10,12,15,17-18,27H,11H2,1-3H3,(H,23,29)(H,22,26,28)/t12-,15+,17+,18+,20+,33-/m0/s1/i1D3.

What are the key properties of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 488.42 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[phenoxy-[[(2S)-1,1,1-trideuterio-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 59585155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).