Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C₂₂H₃₀FN₃O₉P+ — CID 152845637

About Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 152845637) has the molecular formula C₂₂H₃₀FN₃O₉P+ and a molecular weight of 530.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 152845637
• Molecular Formula: C₂₂H₃₀FN₃O₉P+
• Molecular Weight: 530.47 g/mol
• Exact Mass: 530.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H]([n+]2ccc(=O)[nH]c2O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H2,24,25,27,30,31)/p+1/t14-,16+,18+,20+,22+,36-/m0/s1
• InChIKey: QUDQELOMWUAPKO-IQWMDFIBSA-O
• XLogP: 1.49
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.47
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 152845637) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H]([n+]2ccc(=O)[nH]c2O)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is QUDQELOMWUAPKO-IQWMDFIBSA-O. The full InChI is InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H2,24,25,27,30,31)/p+1/t14-,16+,18+,20+,22+,36-/m0/s1.

What are the key properties of Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 530.47 g/mol, XLogP of 1.49, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 152845637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152845637 — identifiers, structure, computed properties (public domain)

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