(6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C12H15N5O4S2 — CID 70606093

About (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70606093) has the molecular formula C12H15N5O4S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70606093
• Molecular Formula: C12H15N5O4S2
• Molecular Weight: 357.42 g/mol
• Exact Mass: 357.06
• IUPAC Name: (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCc1nc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n[nH]1
• InChI: InChI=1S/C12H15N5O4S2/c1-21-2-6-14-12(16-15-6)23-4-5-3-22-10-7(13)9(18)17(10)8(5)11(19)20/h7,10H,2-4,13H2,1H3,(H,19,20)(H,14,15,16)/t7?,10-/m1/s1
• InChIKey: GXVOZRKRNOYQFU-OMNKOJBGSA-N
• XLogP: -0.38
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.42
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70606093) is (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCc1nc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n[nH]1.

What is the InChIKey of (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GXVOZRKRNOYQFU-OMNKOJBGSA-N. The full InChI is InChI=1S/C12H15N5O4S2/c1-21-2-6-14-12(16-15-6)23-4-5-3-22-10-7(13)9(18)17(10)8(5)11(19)20/h7,10H,2-4,13H2,1H3,(H,19,20)(H,14,15,16)/t7?,10-/m1/s1.

What are the key properties of (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 357.42 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-amino-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70606093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).