(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H20N4O4S — CID 15475373

About (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15475373) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 15475373
• Molecular Formula: C18H20N4O4S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.12
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn4cccnc4n3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H20N4O4S/c1-9-13-12(10(2)23)16(24)22(13)14(17(25)26)15(9)27-7-4-11-8-21-6-3-5-19-18(21)20-11/h3,5-6,8-10,12-13,23H,4,7H2,1-2H3,(H,25,26)/t9-,10-,12-,13-/m1/s1
• InChIKey: OXKZDOBDBORDGX-FPQZTECRSA-N
• XLogP: 1.16
• TPSA: 108.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15475373) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3cn4cccnc4n3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is OXKZDOBDBORDGX-FPQZTECRSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-9-13-12(10(2)23)16(24)22(13)14(17(25)26)15(9)27-7-4-11-8-21-6-3-5-19-18(21)20-11/h3,5-6,8-10,12-13,23H,4,7H2,1-2H3,(H,25,26)/t9-,10-,12-,13-/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15475373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).