(6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20N7O7S2+ — CID 88740976

About (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88740976) has the molecular formula C20H20N7O7S2+ and a molecular weight of 534.56 g/mol. Its IUPAC name is (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88740976
• Molecular Formula: C20H20N7O7S2+
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.09
• IUPAC Name: (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1ccc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)c1
• InChI: InChI=1S/C20H19N7O7S2/c21-10-2-1-3-26(5-10)4-9-7-35-18-14(17(31)27(18)15(9)19(32)33)24-16(30)13(25-34-6-12(28)29)11-8-36-20(22)23-11/h1-3,5,8,14,18H,4,6-7,21H2,(H4-,22,23,24,28,29,30,32,33)/p+1/b25-13-/t14?,18-/m1/s1
• InChIKey: MGOLUDHYQMGVTL-BQSLRUDISA-O
• XLogP: -1.16
• TPSA: 214.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88740976) is (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1ccc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\OCC(=O)O)c4csc(N)n4)[C@H]3SC2)c1.

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

The InChIKey is MGOLUDHYQMGVTL-BQSLRUDISA-O. The full InChI is InChI=1S/C20H19N7O7S2/c21-10-2-1-3-26(5-10)4-9-7-35-18-14(17(31)27(18)15(9)19(32)33)24-16(30)13(25-34-6-12(28)29)11-8-36-20(22)23-11/h1-3,5,8,14,18H,4,6-7,21H2,(H4-,22,23,24,28,29,30,32,33)/p+1/b25-13-/t14?,18-/m1/s1.

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

(6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 534.56 g/mol, XLogP of -1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(3-aminopyridin-1-ium-1-yl)methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88740976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).