(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H26N9O7S3+ — CID 173335702

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-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-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173335702) has the molecular formula C25H26N9O7S3+ and a molecular weight of 660.74 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-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-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173335702
• Molecular Formula: C25H26N9O7S3+
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.11
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1cc(N)[n+](-c2ccccc2)c(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NOCC(=O)O)c4csc(N)n4)C(=O)N3C2)n1
• InChI: InChI=1S/C25H25N9O7S3/c26-14-6-15(27)34(12-4-2-1-3-5-12)24(30-14)44-11-25(22(39)40)9-33-20(38)18(21(33)43-10-25)31-19(37)17(32-41-7-16(35)36)13-8-42-23(28)29-13/h1-6,8,18,21H,7,9-11H2,(H8,26,27,28,29,31,35,36,37,39,40)/p+1/t18?,21-,25?/m1/s1
• InChIKey: WFWFUVLDTFAXTQ-HZBPUNQASA-O
• XLogP: -0.37
• TPSA: 253.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	6
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 (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-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-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173335702) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-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-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-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-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1cc(N)[n+](-c2ccccc2)c(SCC2(C(=O)O)CS[C@@H]3C(NC(=O)C(=NOCC(=O)O)c4csc(N)n4)C(=O)N3C2)n1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is WFWFUVLDTFAXTQ-HZBPUNQASA-O. The full InChI is InChI=1S/C25H25N9O7S3/c26-14-6-15(27)34(12-4-2-1-3-5-12)24(30-14)44-11-25(22(39)40)9-33-20(38)18(21(33)43-10-25)31-19(37)17(32-41-7-16(35)36)13-8-42-23(28)29-13/h1-6,8,18,21H,7,9-11H2,(H8,26,27,28,29,31,35,36,37,39,40)/p+1/t18?,21-,25?/m1/s1.

What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-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-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 660.74 g/mol, XLogP of -0.37, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(4,6-diamino-1-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173335702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).