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

C25H26N10O9S3 — CID 173312302

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173312302) has the molecular formula C25H26N10O9S3 and a molecular weight of 706.75 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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173312302
• Molecular Formula: C25H26N10O9S3
• Molecular Weight: 706.75 g/mol
• Exact Mass: 706.10
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NO[C@H](C(=O)O)c2ccc(O)c(O)c2)C(=O)NC2C(=O)N3CC(CSc4nc(N)c(N)c(N)n4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C25H26N10O9S3/c26-12-16(27)32-24(33-17(12)28)47-7-25(22(42)43)5-35-19(39)14(20(35)46-6-25)31-18(38)13(9-4-45-23(29)30-9)34-44-15(21(40)41)8-1-2-10(36)11(37)3-8/h1-4,14-15,20,36-37H,5-7,26H2,(H2,29,30)(H,31,38)(H,40,41)(H,42,43)(H4,27,28,32,33)/t14?,15-,20+,25?/m0/s1
• InChIKey: HRZYYBSESBNLER-AQNMHKSXSA-N
• XLogP: -0.52
• TPSA: 328.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.75
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173312302) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NO[C@H](C(=O)O)c2ccc(O)c(O)c2)C(=O)NC2C(=O)N3CC(CSc4nc(N)c(N)c(N)n4)(C(=O)O)CS[C@H]23)cs1.

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

The InChIKey is HRZYYBSESBNLER-AQNMHKSXSA-N. The full InChI is InChI=1S/C25H26N10O9S3/c26-12-16(27)32-24(33-17(12)28)47-7-25(22(42)43)5-35-19(39)14(20(35)46-6-25)31-18(38)13(9-4-45-23(29)30-9)34-44-15(21(40)41)8-1-2-10(36)11(37)3-8/h1-4,14-15,20,36-37H,5-7,26H2,(H2,29,30)(H,31,38)(H,40,41)(H,42,43)(H4,27,28,32,33)/t14?,15-,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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 706.75 g/mol, XLogP of -0.52, 11 rotatable bonds, 9 hydrogen bond donors, and 18 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]-8-oxo-3-[(4,5,6-triaminopyrimidin-2-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173312302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).