(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H25N9O9S3 — CID 173312244

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173312244) has the molecular formula C25H25N9O9S3 and a molecular weight of 691.73 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173312244
• Molecular Formula: C25H25N9O9S3
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.09
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1cc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NO[C@H](C(=O)O)c4ccc(O)c(O)c4)c4csc(N)n4)C(=O)N3C2)nc(N)n1
• InChI: InChI=1S/C25H25N9O9S3/c26-13-4-14(31-23(27)30-13)45-7-25(22(41)42)6-34-19(38)16(20(34)46-8-25)32-18(37)15(10-5-44-24(28)29-10)33-43-17(21(39)40)9-1-2-11(35)12(36)3-9/h1-5,16-17,20,35-36H,6-8H2,(H2,28,29)(H,32,37)(H,39,40)(H,41,42)(H4,26,27,30,31)/t16?,17-,20+,25?/m0/s1
• InChIKey: LBWLKIZEIFDQJK-BBUVFBKGSA-N
• XLogP: -0.10
• TPSA: 302.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173312244) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1cc(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NO[C@H](C(=O)O)c4ccc(O)c(O)c4)c4csc(N)n4)C(=O)N3C2)nc(N)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is LBWLKIZEIFDQJK-BBUVFBKGSA-N. The full InChI is InChI=1S/C25H25N9O9S3/c26-13-4-14(31-23(27)30-13)45-7-25(22(41)42)6-34-19(38)16(20(34)46-8-25)32-18(37)15(10-5-44-24(28)29-10)33-43-17(21(39)40)9-1-2-11(35)12(36)3-9/h1-5,16-17,20,35-36H,6-8H2,(H2,28,29)(H,32,37)(H,39,40)(H,41,42)(H4,26,27,30,31)/t16?,17-,20+,25?/m0/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 691.73 g/mol, XLogP of -0.10, 11 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173312244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).