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

C18H23N11O5S3 — CID 173355439

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

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173355439) has the molecular formula C18H23N11O5S3 and a molecular weight of 569.66 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173355439
• Molecular Formula: C18H23N11O5S3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.10
• IUPAC Name: (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CCON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)c(N)c[n+]3N)(C(=O)[O-])CS[C@H]12)c1nsc(N)n1
• InChI: InChI=1S/C18H23N11O5S3/c1-2-34-26-8(11-25-16(21)37-27-11)12(30)23-9-13(31)28-4-18(15(32)33,5-35-14(9)28)6-36-17-24-10(20)7(19)3-29(17)22/h3,9,14,20H,2,4-6,19,22H2,1H3,(H4,21,23,25,27,30,32,33)/t9?,14-,18?/m1/s1
• InChIKey: CQICDCIMEGWEQH-AKBQHQGNSA-N
• XLogP: -3.65
• TPSA: 257.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173355439) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

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

The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)c(N)c[n+]3N)(C(=O)[O-])CS[C@H]12)c1nsc(N)n1.

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

The InChIKey is CQICDCIMEGWEQH-AKBQHQGNSA-N. The full InChI is InChI=1S/C18H23N11O5S3/c1-2-34-26-8(11-25-16(21)37-27-11)12(30)23-9-13(31)28-4-18(15(32)33,5-35-14(9)28)6-36-17-24-10(20)7(19)3-29(17)22/h3,9,14,20H,2,4-6,19,22H2,1H3,(H4,21,23,25,27,30,32,33)/t9?,14-,18?/m1/s1.

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

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 569.66 g/mol, XLogP of -3.65, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-3-[(1,4,5-triaminopyrimidin-1-ium-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173355439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).