[[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium

C16H17N5O8PS2+ — CID 88785277

About [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium

[[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium (PubChem CID 88785277) has the molecular formula C16H17N5O8PS2+ and a molecular weight of 502.45 g/mol. Its IUPAC name is [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium.

Molecular Properties

• Compound Name: [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium
• PubChem CID: 88785277
• Molecular Formula: C16H17N5O8PS2+
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.03
• IUPAC Name: [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO[P+](C)=O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C16H16N5O8PS2/c1-6(22)28-3-7-4-31-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-29-30(2)27)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H3-,17,18,19,23,25,26)/p+1/t10-,14+/m0/s1
• InChIKey: AQPCIGUFEDZHTA-IINYFYTJSA-O
• XLogP: 0.12
• TPSA: 190.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium?

The IUPAC name of [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium (CID 88785277) is [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium.

What is the SMILES notation for [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium?

The canonical SMILES for [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO[P+](C)=O)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium?

The InChIKey is AQPCIGUFEDZHTA-IINYFYTJSA-O. The full InChI is InChI=1S/C16H16N5O8PS2/c1-6(22)28-3-7-4-31-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-29-30(2)27)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H3-,17,18,19,23,25,26)/p+1/t10-,14+/m0/s1.

What are the key properties of [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium?

[[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium has a molecular weight of 502.45 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-methyl-oxophosphanium is sourced from PubChem (CID 88785277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).