cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H33N4O9P — CID 123733469

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

cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123733469) has the molecular formula C26H33N4O9P and a molecular weight of 576.54 g/mol. Its IUPAC name is cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123733469
• Molecular Formula: C26H33N4O9P
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.20
• IUPAC Name: cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(C#N)C1O)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C26H33N4O9P/c1-17(23(33)37-18-9-5-3-6-10-18)29-40(35,39-19-11-7-4-8-12-19)36-15-20-22(32)26(2,16-27)24(38-20)30-14-13-21(31)28-25(30)34/h4,7-8,11-14,17-18,20,22,24,32H,3,5-6,9-10,15H2,1-2H3,(H,29,35)(H,28,31,34)
• InChIKey: XDWYGOLGFJINHD-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 181.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
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-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123733469) is cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(C#N)C1O)Oc1ccccc1)C(=O)OC1CCCCC1.

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

The InChIKey is XDWYGOLGFJINHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N4O9P/c1-17(23(33)37-18-9-5-3-6-10-18)29-40(35,39-19-11-7-4-8-12-19)36-15-20-22(32)26(2,16-27)24(38-20)30-14-13-21(31)28-25(30)34/h4,7-8,11-14,17-18,20,22,24,32H,3,5-6,9-10,15H2,1-2H3,(H,29,35)(H,28,31,34).

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

cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 576.54 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123733469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).