cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H34F2N3O8P — CID 90251388

About cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90251388) has the molecular formula C26H34F2N3O8P and a molecular weight of 585.54 g/mol. Its IUPAC name is cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90251388
• Molecular Formula: C26H34F2N3O8P
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.21
• IUPAC Name: cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-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@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C26H34F2N3O8P/c1-17(22(33)37-19-10-6-4-7-11-19)30-40(35,39-20-12-8-5-9-13-20)36-16-26(28)23(34)25(3,27)24(38-26)31-15-14-21(32)29-18(31)2/h5,8-9,12-15,17,19,23-24,34H,2,4,6-7,10-11,16H2,1,3H3,(H,29,32)(H,30,35)/t17?,23-,24+,25+,26+,40?/m0/s1
• InChIKey: UCAHSPHDXPZYQI-YUHKONANSA-N
• XLogP: 3.57
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90251388) is cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-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@](F)(COP(=O)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UCAHSPHDXPZYQI-YUHKONANSA-N. The full InChI is InChI=1S/C26H34F2N3O8P/c1-17(22(33)37-19-10-6-4-7-11-19)30-40(35,39-20-12-8-5-9-13-20)36-16-26(28)23(34)25(3,27)24(38-26)31-15-14-21(32)29-18(31)2/h5,8-9,12-15,17,19,23-24,34H,2,4,6-7,10-11,16H2,1,3H3,(H,29,32)(H,30,35)/t17?,23-,24+,25+,26+,40?/m0/s1.

What are the key properties of cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 585.54 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90251388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).