(6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16N6O4S2 — CID 18646194

About (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 18646194) has the molecular formula C16H16N6O4S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 18646194
• Molecular Formula: C16H16N6O4S2
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.07
• IUPAC Name: (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n2ncc(C(N)=O)c2n1
• InChI: InChI=1S/C16H16N6O4S2/c1-6-2-9(22-13(20-6)8(3-19-22)12(18)23)27-4-7-5-28-15-10(17)14(24)21(15)11(7)16(25)26/h2-3,10,15H,4-5,17H2,1H3,(H2,18,23)(H,25,26)/t10-,15-/m1/s1
• InChIKey: GQMBLYZBRLINDL-MEBBXXQBSA-N
• XLogP: -0.19
• TPSA: 156.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 18646194) is (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n2ncc(C(N)=O)c2n1.

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

The InChIKey is GQMBLYZBRLINDL-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H16N6O4S2/c1-6-2-9(22-13(20-6)8(3-19-22)12(18)23)27-4-7-5-28-15-10(17)14(24)21(15)11(7)16(25)26/h2-3,10,15H,4-5,17H2,1H3,(H2,18,23)(H,25,26)/t10-,15-/m1/s1.

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

(6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 420.48 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-amino-3-[(3-carbamoyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 18646194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).