(2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid

C22H27FN3O11P — CID 134218948

About (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid

(2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid (PubChem CID 134218948) has the molecular formula C22H27FN3O11P and a molecular weight of 559.44 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid
• PubChem CID: 134218948
• Molecular Formula: C22H27FN3O11P
• Molecular Weight: 559.44 g/mol
• Exact Mass: 559.14
• IUPAC Name: (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid
• SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H](C)C(=O)O
• InChI: InChI=1S/C22H27FN3O11P/c1-12(19(31)35-13(2)18(29)30)25-38(33,37-14-7-5-4-6-8-14)34-11-15-17(28)22(3,23)20(36-15)26-10-9-16(27)24-21(26)32/h4-10,12-13,15,17,20,28H,11H2,1-3H3,(H,25,33)(H,29,30)(H,24,27,32)/t12-,13-,15+,17+,20+,22+,38?/m0/s1
• InChIKey: WFCIKEHAHKKRPJ-UTFQJDIZSA-N
• XLogP: 0.72
• TPSA: 195.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.44
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid (CID 134218948) is (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid is C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(=O)O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid?

The InChIKey is WFCIKEHAHKKRPJ-UTFQJDIZSA-N. The full InChI is InChI=1S/C22H27FN3O11P/c1-12(19(31)35-13(2)18(29)30)25-38(33,37-14-7-5-4-6-8-14)34-11-15-17(28)22(3,23)20(36-15)26-10-9-16(27)24-21(26)32/h4-10,12-13,15,17,20,28H,11H2,1-3H3,(H,25,33)(H,29,30)(H,24,27,32)/t12-,13-,15+,17+,20+,22+,38?/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid has a molecular weight of 559.44 g/mol, XLogP of 0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxypropanoic acid is sourced from PubChem (CID 134218948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).