[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate

C18H22N4O11P2 — CID 71238844

About [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate

[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate (PubChem CID 71238844) has the molecular formula C18H22N4O11P2 and a molecular weight of 532.34 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate
• PubChem CID: 71238844
• Molecular Formula: C18H22N4O11P2
• Molecular Weight: 532.34 g/mol
• Exact Mass: 532.08
• IUPAC Name: [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(OP(=O)(O)O)cc2OP(=O)(O)O)c1-c1noc(C)n1
• InChI: InChI=1S/C18H22N4O11P2/c1-5-19-18(23)15-14(17-20-9(4)30-22-17)16(31-21-15)11-6-10(8(2)3)12(32-34(24,25)26)7-13(11)33-35(27,28)29/h6-8H,5H2,1-4H3,(H,19,23)(H2,24,25,26)(H2,27,28,29)
• InChIKey: AZVDNHQUPDKCEO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 227.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.34
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate?

The IUPAC name of [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate (CID 71238844) is [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate is CCNC(=O)c1noc(-c2cc(C(C)C)c(OP(=O)(O)O)cc2OP(=O)(O)O)c1-c1noc(C)n1.

What is the InChIKey of [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate?

The InChIKey is AZVDNHQUPDKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O11P2/c1-5-19-18(23)15-14(17-20-9(4)30-22-17)16(31-21-15)11-6-10(8(2)3)12(32-34(24,25)26)7-13(11)33-35(27,28)29/h6-8H,5H2,1-4H3,(H,19,23)(H2,24,25,26)(H2,27,28,29).

What are the key properties of [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate?

[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate has a molecular weight of 532.34 g/mol, XLogP of 2.52, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-phosphonooxy-4-propan-2-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 71238844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).