[(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H20N6O7S — CID 90045043

About [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90045043) has the molecular formula C14H20N6O7S and a molecular weight of 416.42 g/mol. Its IUPAC name is [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 90045043
• Molecular Formula: C14H20N6O7S
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.11
• IUPAC Name: [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: Cn1ncc2c1CN[C@@H]2CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C14H20N6O7S/c1-18-12-5-15-10(9(12)4-16-18)7-26-17-13(21)11-3-2-8-6-19(11)14(22)20(8)27-28(23,24)25/h4,8,10-11,15H,2-3,5-7H2,1H3,(H,17,21)(H,23,24,25)/t8-,10-,11+/m1/s1
• InChIKey: VQTFKMTVZATWGO-IEBDPFPHSA-N
• XLogP: -1.38
• TPSA: 155.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90045043) is [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Cn1ncc2c1CN[C@@H]2CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is VQTFKMTVZATWGO-IEBDPFPHSA-N. The full InChI is InChI=1S/C14H20N6O7S/c1-18-12-5-15-10(9(12)4-16-18)7-26-17-13(21)11-3-2-8-6-19(11)14(22)20(8)27-28(23,24)25/h4,8,10-11,15H,2-3,5-7H2,1H3,(H,17,21)(H,23,24,25)/t8-,10-,11+/m1/s1.

What are the key properties of [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 416.42 g/mol, XLogP of -1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90045043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).