2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C22H32N6O6S2 — CID 67935096

About 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67935096) has the molecular formula C22H32N6O6S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 67935096
• Molecular Formula: C22H32N6O6S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COCN1C=C2N=C(C)C=C(SCC3(C(=O)OCOC(=O)C(C)(C)C)CS[C@@H]4C(N)C(=O)N4C3)N2N1
• InChI: InChI=1S/C22H32N6O6S2/c1-13-6-15(28-14(24-13)7-26(25-28)11-32-5)35-9-22(8-27-17(29)16(23)18(27)36-10-22)20(31)34-12-33-19(30)21(2,3)4/h6-7,16,18,25H,8-12,23H2,1-5H3/t16?,18-,22?/m1/s1
• InChIKey: FCOCUSJWUZJYGJ-ASNBIDDJSA-N
• XLogP: 0.79
• TPSA: 139.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67935096) is 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COCN1C=C2N=C(C)C=C(SCC3(C(=O)OCOC(=O)C(C)(C)C)CS[C@@H]4C(N)C(=O)N4C3)N2N1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is FCOCUSJWUZJYGJ-ASNBIDDJSA-N. The full InChI is InChI=1S/C22H32N6O6S2/c1-13-6-15(28-14(24-13)7-26(25-28)11-32-5)35-9-22(8-27-17(29)16(23)18(27)36-10-22)20(31)34-12-33-19(30)21(2,3)4/h6-7,16,18,25H,8-12,23H2,1-5H3/t16?,18-,22?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-7-amino-3-[[2-(methoxymethyl)-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67935096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).