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

C12H17N7O3S2 — CID 70453504

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

(6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70453504) has the molecular formula C12H17N7O3S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is (6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70453504
• Molecular Formula: C12H17N7O3S2
• Molecular Weight: 371.45 g/mol
• Exact Mass: 371.08
• IUPAC Name: (6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)Nn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
• InChI: InChI=1S/C12H17N7O3S2/c1-5(2)15-19-12(14-16-17-19)24-4-6-3-23-10-7(13)9(20)18(10)8(6)11(21)22/h5,7,10,15H,3-4,13H2,1-2H3,(H,21,22)/t7-,10-/m1/s1
• InChIKey: CDJXCSRHNFRXJB-GMSGAONNSA-N
• XLogP: -0.70
• TPSA: 139.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.45
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70453504) is (6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)Nn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.

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

The InChIKey is CDJXCSRHNFRXJB-GMSGAONNSA-N. The full InChI is InChI=1S/C12H17N7O3S2/c1-5(2)15-19-12(14-16-17-19)24-4-6-3-23-10-7(13)9(20)18(10)8(6)11(21)22/h5,7,10,15H,3-4,13H2,1-2H3,(H,21,22)/t7-,10-/m1/s1.

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

(6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 371.45 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-8-oxo-3-[[1-(propan-2-ylamino)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70453504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).