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

C19H25N10O5S3+ — CID 173351533

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

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173351533) has the molecular formula C19H25N10O5S3+ and a molecular weight of 569.68 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173351533
• Molecular Formula: C19H25N10O5S3+
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.12
• IUPAC Name: (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CCON=C(C(=O)N[C@@H]1C(=O)N2CC(CSc3cc(N)[n+](C)c(N)n3)(C(=O)O)CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C19H24N10O5S3/c1-3-34-26-10(12-25-18(22)37-27-12)13(30)24-11-14(31)29-5-19(16(32)33,7-36-15(11)29)6-35-9-4-8(20)28(2)17(21)23-9/h4,11,15H,3,5-7H2,1-2H3,(H7,20,21,22,23,24,25,27,30,32,33)/p+1/t11-,15-,19?/m1/s1
• InChIKey: PESDXNDBVIWMGE-MDNDKPPQSA-O
• XLogP: -1.49
• TPSA: 228.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	5
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,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173351533) is (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCON=C(C(=O)N[C@@H]1C(=O)N2CC(CSc3cc(N)[n+](C)c(N)n3)(C(=O)O)CS[C@H]12)c1nsc(N)n1.

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

The InChIKey is PESDXNDBVIWMGE-MDNDKPPQSA-O. The full InChI is InChI=1S/C19H24N10O5S3/c1-3-34-26-10(12-25-18(22)37-27-12)13(30)24-11-14(31)29-5-19(16(32)33,7-36-15(11)29)6-35-9-4-8(20)28(2)17(21)23-9/h4,11,15H,3,5-7H2,1-2H3,(H7,20,21,22,23,24,25,27,30,32,33)/p+1/t11-,15-,19?/m1/s1.

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

(6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 569.68 g/mol, XLogP of -1.49, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[(2,6-diamino-1-methylpyrimidin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173351533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).