(6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15N6O3S+ — CID 67587206

About (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67587206) has the molecular formula C14H15N6O3S+ and a molecular weight of 347.38 g/mol. Its IUPAC name is (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67587206
• Molecular Formula: C14H15N6O3S+
• Molecular Weight: 347.38 g/mol
• Exact Mass: 347.09
• IUPAC Name: (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@@H]3SC2)c2ccnn12
• InChI: InChI=1S/C14H14N6O3S/c15-8-2-4-18(9-1-3-17-20(8)9)5-7-6-24-13-10(16)12(21)19(13)11(7)14(22)23/h1-4,10,13,15H,5-6,16H2,(H,22,23)/p+1/t10-,13+/m1/s1
• InChIKey: LIBRBDSOAIPGPT-MFKMUULPSA-O
• XLogP: -1.21
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.38
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67587206) is (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@@H]3SC2)c2ccnn12.

What is the InChIKey of (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LIBRBDSOAIPGPT-MFKMUULPSA-O. The full InChI is InChI=1S/C14H14N6O3S/c15-8-2-4-18(9-1-3-17-20(8)9)5-7-6-24-13-10(16)12(21)19(13)11(7)14(22)23/h1-4,10,13,15H,5-6,16H2,(H,22,23)/p+1/t10-,13+/m1/s1.

What are the key properties of (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 347.38 g/mol, XLogP of -1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-amino-3-[(7-aminopyrazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67587206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).