(6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H17N7O6S3 — CID 70600127

About (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70600127) has the molecular formula C12H17N7O6S3 and a molecular weight of 451.51 g/mol. Its IUPAC name is (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70600127
• Molecular Formula: C12H17N7O6S3
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.04
• IUPAC Name: (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO[C@@]1(N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@@H]21
• InChI: InChI=1S/C12H17N7O6S3/c1-25-12(13)9(22)19-7(8(20)21)6(4-26-10(12)19)5-27-11-15-16-17-18(11)2-3-28(14,23)24/h10H,2-5,13H2,1H3,(H,20,21)(H2,14,23,24)/t10-,12+/m1/s1
• InChIKey: AVRSKINBHYDDEV-PWSUYJOCSA-N
• XLogP: -2.39
• TPSA: 196.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70600127) is (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCS(N)(=O)=O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AVRSKINBHYDDEV-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H17N7O6S3/c1-25-12(13)9(22)19-7(8(20)21)6(4-26-10(12)19)5-27-11-15-16-17-18(11)2-3-28(14,23)24/h10H,2-5,13H2,1H3,(H,20,21)(H2,14,23,24)/t10-,12+/m1/s1.

What are the key properties of (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 451.51 g/mol, XLogP of -2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-amino-7-methoxy-8-oxo-3-[[1-(2-sulfamoylethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70600127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).