[(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C12H13N5O5S2 — CID 70577510

About [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 70577510) has the molecular formula C12H13N5O5S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 70577510
• Molecular Formula: C12H13N5O5S2
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.04
• IUPAC Name: [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: Cn1ncc(=O)nc1SCC1=C(OC(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
• InChI: InChI=1S/C12H13N5O5S2/c1-16-11(15-6(18)2-14-16)24-4-5-3-23-10-7(13)8(19)17(10)9(5)22-12(20)21/h2,7,10H,3-4,13H2,1H3,(H,20,21)/t7-,10-/m1/s1
• InChIKey: RGXVSDVNXCRAGP-GMSGAONNSA-N
• XLogP: -0.58
• TPSA: 140.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.40
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 70577510) is [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is Cn1ncc(=O)nc1SCC1=C(OC(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1.

What is the InChIKey of [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is RGXVSDVNXCRAGP-GMSGAONNSA-N. The full InChI is InChI=1S/C12H13N5O5S2/c1-16-11(15-6(18)2-14-16)24-4-5-3-23-10-7(13)8(19)17(10)9(5)22-12(20)21/h2,7,10H,3-4,13H2,1H3,(H,20,21)/t7-,10-/m1/s1.

What are the key properties of [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 371.40 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7R)-7-amino-3-[(2-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 70577510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).