(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23N8O6S+ — CID 54413043

About (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54413043) has the molecular formula C22H23N8O6S+ and a molecular weight of 527.54 g/mol. Its IUPAC name is (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54413043
• Molecular Formula: C22H23N8O6S+
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.15
• IUPAC Name: (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(NC=O)c3)CS[C@@H]12)c1nccc(N)n1
• InChI: InChI=1S/C22H22N8O6S/c1-2-36-28-15(18-24-6-5-14(23)26-18)19(32)27-16-20(33)30-17(22(34)35)12(10-37-21(16)30)8-29-7-3-4-13(9-29)25-11-31/h3-7,9,11,16,21H,2,8,10H2,1H3,(H4-,23,24,25,26,27,31,32,34,35)/p+1/t16?,21-/m0/s1
• InChIKey: VVMHBZOBSCTWEJ-MRNPHLECSA-O
• XLogP: -0.91
• TPSA: 193.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54413043) is (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(NC=O)c3)CS[C@@H]12)c1nccc(N)n1.

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

The InChIKey is VVMHBZOBSCTWEJ-MRNPHLECSA-O. The full InChI is InChI=1S/C22H22N8O6S/c1-2-36-28-15(18-24-6-5-14(23)26-18)19(32)27-16-20(33)30-17(22(34)35)12(10-37-21(16)30)8-29-7-3-4-13(9-29)25-11-31/h3-7,9,11,16,21H,2,8,10H2,1H3,(H4-,23,24,25,26,27,31,32,34,35)/p+1/t16?,21-/m0/s1.

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

(6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 527.54 g/mol, XLogP of -0.91, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(4-aminopyrimidin-2-yl)-2-ethoxyiminoacetyl]amino]-3-[(3-formamidopyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54413043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).