(6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H20N7O7S+ — CID 131713124

About (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131713124) has the molecular formula C21H20N7O7S+ and a molecular weight of 514.50 g/mol. Its IUPAC name is (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131713124
• Molecular Formula: C21H20N7O7S+
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.11
• IUPAC Name: (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1ccnc(C(=NOCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@H]23)n1
• InChI: InChI=1S/C21H19N7O7S/c22-12-4-5-23-17(24-12)14(26-35-9-13(29)30)18(31)25-15-19(32)28-16(21(33)34)11(10-36-20(15)28)8-27-6-2-1-3-7-27/h1-7,15,20H,8-10H2,(H4-,22,23,24,25,29,30,31,33,34)/p+1/t15?,20-/m1/s1
• InChIKey: IRHNPVGAUPLOJW-YQYDADCPSA-O
• XLogP: -1.41
• TPSA: 201.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131713124) is (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1ccnc(C(=NOCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=C(C[n+]4ccccc4)CS[C@H]23)n1.

What is the InChIKey of (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IRHNPVGAUPLOJW-YQYDADCPSA-O. The full InChI is InChI=1S/C21H19N7O7S/c22-12-4-5-23-17(24-12)14(26-35-9-13(29)30)18(31)25-15-19(32)28-16(21(33)34)11(10-36-20(15)28)8-27-6-2-1-3-7-27/h1-7,15,20H,8-10H2,(H4-,22,23,24,25,29,30,31,33,34)/p+1/t15?,20-/m1/s1.

What are the key properties of (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.50 g/mol, XLogP of -1.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(4-aminopyrimidin-2-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131713124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).