1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione

C23H30FN2O8P — CID 58475086

About 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione

1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione (PubChem CID 58475086) has the molecular formula C23H30FN2O8P and a molecular weight of 512.47 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione
• PubChem CID: 58475086
• Molecular Formula: C23H30FN2O8P
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.17
• IUPAC Name: 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione
• SMILES: CC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C23H30FN2O8P/c1-14(2)20(15(3)27)25-35(31,34-17-8-6-5-7-9-17)32-13-18-21(30)23(4,24)22(33-18)26-11-10-16(28)12-19(26)29/h5-11,14,18,20-22,30H,12-13H2,1-4H3,(H,25,31)/t18-,20+,21-,22-,23-,35?/m1/s1
• InChIKey: CJFCTQJYJCNDOM-KTBOZOAUSA-N
• XLogP: 2.52
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione (CID 58475086) is 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione is CC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(C)C.

What is the InChIKey of 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione?

The InChIKey is CJFCTQJYJCNDOM-KTBOZOAUSA-N. The full InChI is InChI=1S/C23H30FN2O8P/c1-14(2)20(15(3)27)25-35(31,34-17-8-6-5-7-9-17)32-13-18-21(30)23(4,24)22(33-18)26-11-10-16(28)12-19(26)29/h5-11,14,18,20-22,30H,12-13H2,1-4H3,(H,25,31)/t18-,20+,21-,22-,23-,35?/m1/s1.

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

1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 512.47 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 58475086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).