propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H33FN3O9P — CID 140866834

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 140866834) has the molecular formula C25H33FN3O9P and a molecular weight of 569.52 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 140866834
• Molecular Formula: C25H33FN3O9P
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=CCO[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
• InChI: InChI=1S/C25H33FN3O9P/c1-6-14-34-21-19(37-23(25(21,5)26)29-13-12-20(30)27-24(29)32)15-35-39(33,38-18-10-8-7-9-11-18)28-17(4)22(31)36-16(2)3/h6-13,16-17,19,21,23H,1,14-15H2,2-5H3,(H,28,33)(H,27,30,32)/t17-,19+,21+,23+,25+,39?/m0/s1
• InChIKey: WKMSLKTZYBGBFM-UQOBRVHBSA-N
• XLogP: 2.87
• TPSA: 147.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 140866834) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=CCO[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WKMSLKTZYBGBFM-UQOBRVHBSA-N. The full InChI is InChI=1S/C25H33FN3O9P/c1-6-14-34-21-19(37-23(25(21,5)26)29-13-12-20(30)27-24(29)32)15-35-39(33,38-18-10-8-7-9-11-18)28-17(4)22(31)36-16(2)3/h6-13,16-17,19,21,23H,1,14-15H2,2-5H3,(H,28,33)(H,27,30,32)/t17-,19+,21+,23+,25+,39?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 569.52 g/mol, XLogP of 2.87, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-prop-2-enoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 140866834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).