(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H25N10O5S3+ — CID 173335687

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173335687) has the molecular formula C19H25N10O5S3+ and a molecular weight of 569.68 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173335687
• Molecular Formula: C19H25N10O5S3+
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.12
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CCON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)cc(N)[n+]3N)(C(=O)O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C19H24N10O5S3/c1-2-34-27-11(8-4-35-17(22)24-8)13(30)26-12-14(31)28-5-19(16(32)33,6-36-15(12)28)7-37-18-25-9(20)3-10(21)29(18)23/h3-4,12,15H,2,5-7,23H2,1H3,(H7,20,21,22,24,26,30,32,33)/p+1/t12?,15-,19?/m1/s1
• InChIKey: YKLOSIVGYGHMOL-WXYZLBAPSA-O
• XLogP: -1.71
• TPSA: 242.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	-1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173335687) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)cc(N)[n+]3N)(C(=O)O)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is YKLOSIVGYGHMOL-WXYZLBAPSA-O. The full InChI is InChI=1S/C19H24N10O5S3/c1-2-34-27-11(8-4-35-17(22)24-8)13(30)26-12-14(31)28-5-19(16(32)33,6-36-15(12)28)7-37-18-25-9(20)3-10(21)29(18)23/h3-4,12,15H,2,5-7,23H2,1H3,(H7,20,21,22,24,26,30,32,33)/p+1/t12?,15-,19?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 569.68 g/mol, XLogP of -1.71, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,6-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173335687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).