sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H15N4NaO9S — CID 70608852

About sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70608852) has the molecular formula C16H15N4NaO9S and a molecular weight of 462.37 g/mol. Its IUPAC name is sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70608852
• Molecular Formula: C16H15N4NaO9S
• Molecular Weight: 462.37 g/mol
• Exact Mass: 462.05
• IUPAC Name: sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3nc(CC(=O)O)no3)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C16H16N4O9S.Na/c1-6(21)28-4-7-5-30-15-12(14(25)20(15)13(7)16(26)27)18-9(22)3-10-17-8(19-29-10)2-11(23)24;/h12,15H,2-5H2,1H3,(H,18,22)(H,23,24)(H,26,27);/q;+1/p-1/t12?,15-;/m1./s1
• InChIKey: XHBNQFNPOHBDSK-LTXLLRJYSA-M
• XLogP: -5.79
• TPSA: 192.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.37
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70608852) is sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)Cc3nc(CC(=O)O)no3)[C@H]2SC1.[Na+].

What is the InChIKey of sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XHBNQFNPOHBDSK-LTXLLRJYSA-M. The full InChI is InChI=1S/C16H16N4O9S.Na/c1-6(21)28-4-7-5-30-15-12(14(25)20(15)13(7)16(26)27)18-9(22)3-10-17-8(19-29-10)2-11(23)24;/h12,15H,2-5H2,1H3,(H,18,22)(H,23,24)(H,26,27);/q;+1/p-1/t12?,15-;/m1./s1.

What are the key properties of sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 462.37 g/mol, XLogP of -5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70608852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).