propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31FN3O7P — CID 157300250

About propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 157300250) has the molecular formula C23H31FN3O7P and a molecular weight of 511.49 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 157300250
• Molecular Formula: C23H31FN3O7P
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.19
• IUPAC Name: propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@]1(C)F
• InChI: InChI=1S/C23H31FN3O7P/c1-15(2)32-21(29)16(3)26-35(30,34-18-9-7-6-8-10-18)31-14-19-13-23(5,24)22(33-19)27-12-11-20(28)25-17(27)4/h6-12,15-16,19,22H,4,13-14H2,1-3,5H3,(H,25,28)(H,26,30)/t16-,19+,22-,23-,35+/m1/s1
• InChIKey: COCAVIIEGAINHT-JSJAQISCSA-N
• XLogP: 3.38
• TPSA: 115.43 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	511.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 157300250) is propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)C[C@@]1(C)F.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is COCAVIIEGAINHT-JSJAQISCSA-N. The full InChI is InChI=1S/C23H31FN3O7P/c1-15(2)32-21(29)16(3)26-35(30,34-18-9-7-6-8-10-18)31-14-19-13-23(5,24)22(33-19)27-12-11-20(28)25-17(27)4/h6-12,15-16,19,22H,4,13-14H2,1-3,5H3,(H,25,28)(H,26,30)/t16-,19+,22-,23-,35+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 511.49 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 157300250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).