(6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C11H16N6O3S2 — CID 88836024

About (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88836024) has the molecular formula C11H16N6O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88836024
• Molecular Formula: C11H16N6O3S2
• Molecular Weight: 344.42 g/mol
• Exact Mass: 344.07
• IUPAC Name: (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
• InChI: InChI=1S/C11H16N6O3S2/c1-2-5(22-10-13-15-16-14-10)11(9(19)20)3-17-7(18)6(12)8(17)21-4-11/h5-6,8H,2-4,12H2,1H3,(H,19,20)(H,13,14,15,16)/t5?,6?,8-,11?/m1/s1
• InChIKey: AAECQZOCYKBUDB-ZSFHKPKXSA-N
• XLogP: -0.62
• TPSA: 138.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.42
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88836024) is (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1.

What is the InChIKey of (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is AAECQZOCYKBUDB-ZSFHKPKXSA-N. The full InChI is InChI=1S/C11H16N6O3S2/c1-2-5(22-10-13-15-16-14-10)11(9(19)20)3-17-7(18)6(12)8(17)21-4-11/h5-6,8H,2-4,12H2,1H3,(H,19,20)(H,13,14,15,16)/t5?,6?,8-,11?/m1/s1.

What are the key properties of (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 344.42 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-8-oxo-3-[1-(2H-tetrazol-5-ylsulfanyl)propyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88836024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).