amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N8O8PS4+ — CID 137153159

About amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 137153159) has the molecular formula C22H22N8O8PS4+ and a molecular weight of 685.71 g/mol. Its IUPAC name is amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 137153159
• Molecular Formula: C22H22N8O8PS4+
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.02
• IUPAC Name: amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(=O)[nH]1.N[P+](=O)[O-]
• InChI: InChI=1S/C22H19N7O6S4.H2NO2P/c1-3-35-26-13(16-25-21(34)39-27-16)17(30)24-14-18(31)29-15(20(32)33)12(9-36-19(14)29)38-22-23-11(8-37-22)10-4-6-28(2)7-5-10;1-4(2)3/h4-8,14,19H,3,9H2,1-2H3,(H2-,24,25,27,30,32,33,34);(H2,1,2,3)/p+1/t14?,19-;/m1./s1
• InChIKey: PJMJLWSPENCXBS-HNPYGVFOSA-O
• XLogP: -0.03
• TPSA: 236.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 137153159) is amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(=O)[nH]1.N[P+](=O)[O-].

What is the InChIKey of amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is PJMJLWSPENCXBS-HNPYGVFOSA-O. The full InChI is InChI=1S/C22H19N7O6S4.H2NO2P/c1-3-35-26-13(16-25-21(34)39-27-16)17(30)24-14-18(31)29-15(20(32)33)12(9-36-19(14)29)38-22-23-11(8-37-22)10-4-6-28(2)7-5-10;1-4(2)3/h4-8,14,19H,3,9H2,1-2H3,(H2-,24,25,27,30,32,33,34);(H2,1,2,3)/p+1/t14?,19-;/m1./s1.

What are the key properties of amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 685.71 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for amino-oxido-oxophosphanium;(6R)-7-[[2-ethoxyimino-2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 137153159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).