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

C14H18N4O3S — CID 88732591

IUPAC(6R)-7-amino-3-[(3,5-dimethylpyrazin-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)cc(C)n1
InChIInChI=1S/C14H18N4O3S/c1-8-3-17(4-9(2)16-8)5-14(13(20)21)6-18-11(19)10(15)12(18)22-7-14/h3-4,10,12H,5-7,15H2,1-2H3/t10?,12-,14?/m1/s1
InChIKeyIAVCVJCSPJMOLM-KSGYAGIASA-N
MW322.39 g/mol
LogP-2.04
Rot. Bonds3

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

(6R)-7-amino-3-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 88732591) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is (6R)-7-amino-3-[(3,5-dimethylpyrazin-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-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID88732591
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name(6R)-7-amino-3-[(3,5-dimethylpyrazin-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)cc(C)n1
InChIInChI=1S/C14H18N4O3S/c1-8-3-17(4-9(2)16-8)5-14(13(20)21)6-18-11(19)10(15)12(18)22-7-14/h3-4,10,12H,5-7,15H2,1-2H3/t10?,12-,14?/m1/s1
InChIKeyIAVCVJCSPJMOLM-KSGYAGIASA-N
XLogP-2.04
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-2.04
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-[(3,5-dimethylpyrazin-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-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 88732591) is (6R)-7-amino-3-[(3,5-dimethylpyrazin-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-[(3,5-dimethylpyrazin-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-[(3,5-dimethylpyrazin-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)cc(C)n1.
What is the InChIKey of (6R)-7-amino-3-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is IAVCVJCSPJMOLM-KSGYAGIASA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-8-3-17(4-9(2)16-8)5-14(13(20)21)6-18-11(19)10(15)12(18)22-7-14/h3-4,10,12H,5-7,15H2,1-2H3/t10?,12-,14?/m1/s1.
What are the key properties of (6R)-7-amino-3-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
(6R)-7-amino-3-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of -2.04, 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-[(3,5-dimethylpyrazin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 88732591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).