cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H35FN3O10P — CID 123876299

About cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123876299) has the molecular formula C26H35FN3O10P and a molecular weight of 599.55 g/mol. Its IUPAC name is cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123876299
• Molecular Formula: C26H35FN3O10P
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.20
• IUPAC Name: cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1(F)OC(n2ccc(=O)[nH]c2=O)C(C(C)O)C1O)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C26H35FN3O10P/c1-16(24(34)38-18-9-5-3-6-10-18)29-41(36,40-19-11-7-4-8-12-19)37-15-26(27)22(33)21(17(2)31)23(39-26)30-14-13-20(32)28-25(30)35/h4,7-8,11-14,16-18,21-23,31,33H,3,5-6,9-10,15H2,1-2H3,(H,29,36)(H,28,32,35)
• InChIKey: NCKWLTKQNROCKM-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	2.15
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 cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123876299) is cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1(F)OC(n2ccc(=O)[nH]c2=O)C(C(C)O)C1O)Oc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NCKWLTKQNROCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN3O10P/c1-16(24(34)38-18-9-5-3-6-10-18)29-41(36,40-19-11-7-4-8-12-19)37-15-26(27)22(33)21(17(2)31)23(39-26)30-14-13-20(32)28-25(30)35/h4,7-8,11-14,16-18,21-23,31,33H,3,5-6,9-10,15H2,1-2H3,(H,29,36)(H,28,32,35).

What are the key properties of cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 599.55 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123876299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).