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

C22H21N8O5S+ — CID 54233471

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

(6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54233471) has the molecular formula C22H21N8O5S+ and a molecular weight of 509.53 g/mol. Its IUPAC name is (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54233471
• Molecular Formula: C22H21N8O5S+
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.14
• IUPAC Name: (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C#CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(N)c3)CS[C@@H]12)c1nccc(N)n1
• InChI: InChI=1S/C22H20N8O5S/c1-2-8-35-28-15(18-25-6-5-14(24)26-18)19(31)27-16-20(32)30-17(22(33)34)12(11-36-21(16)30)9-29-7-3-4-13(23)10-29/h1,3-7,10,16,21H,8-9,11,23H2,(H3-,24,25,26,27,31,33,34)/p+1/t16?,21-/m0/s1
• InChIKey: QKXBQYWYQAXXHG-MRNPHLECSA-O
• XLogP: -1.28
• TPSA: 190.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54233471) is (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

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

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

The InChIKey is QKXBQYWYQAXXHG-MRNPHLECSA-O. The full InChI is InChI=1S/C22H20N8O5S/c1-2-8-35-28-15(18-25-6-5-14(24)26-18)19(31)27-16-20(32)30-17(22(33)34)12(11-36-21(16)30)9-29-7-3-4-13(23)10-29/h1,3-7,10,16,21H,8-9,11,23H2,(H3-,24,25,26,27,31,33,34)/p+1/t16?,21-/m0/s1.

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

(6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of -1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[2-(4-aminopyrimidin-2-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54233471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).