(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C13H17N4O3S+ — CID 88731571

IUPAC(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCc1c[n+](CC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)ccn1
InChIInChI=1S/C13H16N4O3S/c1-8-4-16(3-2-15-8)5-13(12(19)20)6-17-10(18)9(14)11(17)21-7-13/h2-4,9,11H,5-7,14H2,1H3/p+1/t9?,11-,13?/m1/s1
InChIKeyYTHRUEFBHKCJAH-DMLGSKKGSA-O
MW309.37 g/mol
LogP-1.01
Rot. Bonds3

About (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88731571) has the molecular formula C13H17N4O3S+ and a molecular weight of 309.37 g/mol. Its IUPAC name is (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88731571
Molecular FormulaC13H17N4O3S+
Molecular Weight309.37 g/mol
Exact Mass309.10
IUPAC Name(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCc1c[n+](CC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)ccn1
InChIInChI=1S/C13H16N4O3S/c1-8-4-16(3-2-15-8)5-13(12(19)20)6-17-10(18)9(14)11(17)21-7-13/h2-4,9,11H,5-7,14H2,1H3/p+1/t9?,11-,13?/m1/s1
InChIKeyYTHRUEFBHKCJAH-DMLGSKKGSA-O
XLogP-1.01
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88731571) is (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Cc1c[n+](CC2(C(=O)O)CS[C@@H]3C(N)C(=O)N3C2)ccn1.
What is the InChIKey of (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is YTHRUEFBHKCJAH-DMLGSKKGSA-O. The full InChI is InChI=1S/C13H16N4O3S/c1-8-4-16(3-2-15-8)5-13(12(19)20)6-17-10(18)9(14)11(17)21-7-13/h2-4,9,11H,5-7,14H2,1H3/p+1/t9?,11-,13?/m1/s1.
What are the key properties of (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88731571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).