sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H15N8NaO6S2 — CID 90672859

About sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90672859) has the molecular formula C14H15N8NaO6S2 and a molecular weight of 478.45 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90672859
• Molecular Formula: C14H15N8NaO6S2
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.05
• IUPAC Name: sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C14H16N8O6S2.Na/c1-21-14(18-19-20-21)16-4-7-5-29-12-9(11(24)22(12)10(7)13(25)26)17-8(23)6-30(27,28)3-2-15;/h9,12H,3-6H2,1H3,(H,17,23)(H,25,26)(H,16,18,20);/q;+1/p-1/t9-,12-;/m1./s1
• InChIKey: DDALZNWVWXDUAZ-WYUVZMMLSA-M
• XLogP: -7.03
• TPSA: 203.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	-7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90672859) is sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1NCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS(=O)(=O)CC#N)[C@H]2SC1.[Na+].

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

The InChIKey is DDALZNWVWXDUAZ-WYUVZMMLSA-M. The full InChI is InChI=1S/C14H16N8O6S2.Na/c1-21-14(18-19-20-21)16-4-7-5-29-12-9(11(24)22(12)10(7)13(25)26)17-8(23)6-30(27,28)3-2-15;/h9,12H,3-6H2,1H3,(H,17,23)(H,25,26)(H,16,18,20);/q;+1/p-1/t9-,12-;/m1./s1.

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

sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 478.45 g/mol, XLogP of -7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]amino]-3-[[(1-methyltetrazol-5-yl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90672859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).