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

C13H16N4O3S — CID 88731570

IUPAC(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
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/t9?,11-,13?/m1/s1
InChIKeyYTHRUEFBHKCJAH-DMLGSKKGSA-N
MW308.36 g/mol
LogP-2.34
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-carboxylate

(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88731570) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 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-carboxylate.

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-carboxylate
PubChem CID88731570
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
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/t9?,11-,13?/m1/s1
InChIKeyYTHRUEFBHKCJAH-DMLGSKKGSA-N
XLogP-2.34
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-2.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-carboxylate?
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-carboxylate (CID 88731570) is (6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
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-carboxylate?
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-carboxylate 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-carboxylate?
The InChIKey is YTHRUEFBHKCJAH-DMLGSKKGSA-N. 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/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-carboxylate?
(6R)-7-amino-3-[(3-methylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of -2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-carboxylate is sourced from PubChem (CID 88731570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).