sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H21N4NaO4S — CID 59932244

About sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59932244) has the molecular formula C19H21N4NaO4S and a molecular weight of 424.46 g/mol. Its IUPAC name is sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59932244
• Molecular Formula: C19H21N4NaO4S
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.12
• IUPAC Name: sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(SCCc3cn4cc(N)ccc4n3)[C@H](C)C12.[Na+]
• InChI: InChI=1S/C19H22N4O4S.Na/c1-9-15-14(10(2)24)18(25)23(15)16(19(26)27)17(9)28-6-5-12-8-22-7-11(20)3-4-13(22)21-12;/h3-4,7-10,14-15,24H,5-6,20H2,1-2H3,(H,26,27);/q;+1/p-1/t9-,10?,14?,15?;/m1./s1
• InChIKey: OUGDTQVTGHSVOH-RGWNLZGFSA-M
• XLogP: -2.98
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59932244) is sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(SCCc3cn4cc(N)ccc4n3)[C@H](C)C12.[Na+].

What is the InChIKey of sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is OUGDTQVTGHSVOH-RGWNLZGFSA-M. The full InChI is InChI=1S/C19H22N4O4S.Na/c1-9-15-14(10(2)24)18(25)23(15)16(19(26)27)17(9)28-6-5-12-8-22-7-11(20)3-4-13(22)21-12;/h3-4,7-10,14-15,24H,5-6,20H2,1-2H3,(H,26,27);/q;+1/p-1/t9-,10?,14?,15?;/m1./s1.

What are the key properties of sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 424.46 g/mol, XLogP of -2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R)-3-[2-(6-aminoimidazo[1,2-a]pyridin-2-yl)ethylsulfanyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59932244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).