disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate

C18H19N4Na2O8P — CID 136612956

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

disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate (PubChem CID 136612956) has the molecular formula C18H19N4Na2O8P and a molecular weight of 496.32 g/mol. Its IUPAC name is disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate.

Molecular Properties

• Compound Name: disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate
• PubChem CID: 136612956
• Molecular Formula: C18H19N4Na2O8P
• Molecular Weight: 496.32 g/mol
• Exact Mass: 496.07
• IUPAC Name: disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2OP(=O)([O-])[O-])c1-c1noc(C)n1.[Na+].[Na+]
• InChI: InChI=1S/C18H21N4O8P.2Na/c1-5-19-18(24)15-14(17-20-9(4)28-22-17)16(29-21-15)11-6-10(8(2)3)12(23)7-13(11)30-31(25,26)27;;/h6-8,23H,5H2,1-4H3,(H,19,24)(H2,25,26,27);;/q;2*+1/p-2
• InChIKey: LEGYPMSJDWOPTC-UHFFFAOYSA-L
• XLogP: -4.51
• TPSA: 186.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.32
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	2
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 disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate?

The IUPAC name of disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate (CID 136612956) is disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate.

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

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

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

The InChIKey is LEGYPMSJDWOPTC-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H21N4O8P.2Na/c1-5-19-18(24)15-14(17-20-9(4)28-22-17)16(29-21-15)11-6-10(8(2)3)12(23)7-13(11)30-31(25,26)27;;/h6-8,23H,5H2,1-4H3,(H,19,24)(H2,25,26,27);;/q;2*+1/p-2.

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

disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate has a molecular weight of 496.32 g/mol, XLogP of -4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate is sourced from PubChem (CID 136612956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).