(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C20H23N11O5S3 — CID 173355752

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173355752) has the molecular formula C20H23N11O5S3 and a molecular weight of 593.68 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173355752
• Molecular Formula: C20H23N11O5S3
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.10
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)cc4n3nc(N)[n+]4C)(C(=O)[O-])CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C20H23N11O5S3/c1-29-10-3-9(21)25-19(31(10)27-17(29)22)39-7-20(16(34)35)5-30-14(33)12(15(30)38-6-20)26-13(32)11(28-36-2)8-4-37-18(23)24-8/h3-4,12,15,21H,5-7H2,1-2H3,(H6,22,23,24,26,27,32,34,35)/t12?,15-,20?/m1/s1
• InChIKey: ZQIOFHUNIDEMGR-JMIWNEQFSA-N
• XLogP: -2.96
• TPSA: 236.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	4
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-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173355752) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CON=C(C(=O)NC1C(=O)N2CC(CSc3nc(N)cc4n3nc(N)[n+]4C)(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-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is ZQIOFHUNIDEMGR-JMIWNEQFSA-N. The full InChI is InChI=1S/C20H23N11O5S3/c1-29-10-3-9(21)25-19(31(10)27-17(29)22)39-7-20(16(34)35)5-30-14(33)12(15(30)38-6-20)26-13(32)11(28-36-2)8-4-37-18(23)24-8/h3-4,12,15,21H,5-7H2,1-2H3,(H6,22,23,24,26,27,32,34,35)/t12?,15-,20?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 593.68 g/mol, XLogP of -2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2,7-diamino-1-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-1-ium-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173355752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).