sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate

C27H25N10NaO9S — CID 136852870

About sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate

sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate (PubChem CID 136852870) has the molecular formula C27H25N10NaO9S and a molecular weight of 688.62 g/mol. Its IUPAC name is sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate.

Molecular Properties

• Compound Name: sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate
• PubChem CID: 136852870
• Molecular Formula: C27H25N10NaO9S
• Molecular Weight: 688.62 g/mol
• Exact Mass: 688.14
• IUPAC Name: sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate
• SMILES: Nc1cc(N)[n+](C/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO[C@H](C(=O)O)c4ccc([O-])c([O-])c4)c4cnc(N)[nH]4)[C@H]3SC2)cn1.[Na+]
• InChI: InChI=1S/C27H26N10O9S.Na/c28-16-7-17(29)36(10-32-16)5-1-2-12-9-47-24-19(23(41)37(24)20(12)25(42)43)34-22(40)18(13-8-31-27(30)33-13)35-46-21(26(44)45)11-3-4-14(38)15(39)6-11;/h1-4,6-8,10,19,21,24H,5,9H2,(H11,28,29,30,31,33,34,35,38,39,40,42,43,44,45);/q;+1/p-1/b2-1+;/t19-,21+,24-;/m1./s1
• InChIKey: ODYZZDWJFQLOEF-HYZUNPTJSA-M
• XLogP: -5.47
• TPSA: 315.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.62
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	7
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 sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate?

The IUPAC name of sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate (CID 136852870) is sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate.

What is the SMILES notation for sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate?

The canonical SMILES for sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate is Nc1cc(N)[n+](C/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NO[C@H](C(=O)O)c4ccc([O-])c([O-])c4)c4cnc(N)[nH]4)[C@H]3SC2)cn1.[Na+].

What is the InChIKey of sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate?

The InChIKey is ODYZZDWJFQLOEF-HYZUNPTJSA-M. The full InChI is InChI=1S/C27H26N10O9S.Na/c28-16-7-17(29)36(10-32-16)5-1-2-12-9-47-24-19(23(41)37(24)20(12)25(42)43)34-22(40)18(13-8-31-27(30)33-13)35-46-21(26(44)45)11-3-4-14(38)15(39)6-11;/h1-4,6-8,10,19,21,24H,5,9H2,(H11,28,29,30,31,33,34,35,38,39,40,42,43,44,45);/q;+1/p-1/b2-1+;/t19-,21+,24-;/m1./s1.

What are the key properties of sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate?

sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate has a molecular weight of 688.62 g/mol, XLogP of -5.47, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(S)-[[1-(2-amino-1H-imidazol-5-yl)-2-[[(6R,7R)-2-carboxy-3-[(E)-3-(4,6-diaminopyrimidin-1-ium-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxy-carboxymethyl]benzene-1,2-diolate is sourced from PubChem (CID 136852870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).