[(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H18N6O7S — CID 71748170

About [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71748170) has the molecular formula C12H18N6O7S and a molecular weight of 390.38 g/mol. Its IUPAC name is [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 71748170
• Molecular Formula: C12H18N6O7S
• Molecular Weight: 390.38 g/mol
• Exact Mass: 390.10
• IUPAC Name: [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: NC(N)=NC[C@@H](O)c1cc([C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1
• InChI: InChI=1S/C12H18N6O7S/c13-11(14)15-4-9(19)10-3-7(16-24-10)8-2-1-6-5-17(8)12(20)18(6)25-26(21,22)23/h3,6,8-9,19H,1-2,4-5H2,(H4,13,14,15)(H,21,22,23)/t6-,8-,9-/m1/s1
• InChIKey: UIZUQQPMUFOQTL-FTLITQJKSA-N
• XLogP: -1.34
• TPSA: 197.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.38
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71748170) is [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(N)=NC[C@@H](O)c1cc([C@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)no1.

What is the InChIKey of [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is UIZUQQPMUFOQTL-FTLITQJKSA-N. The full InChI is InChI=1S/C12H18N6O7S/c13-11(14)15-4-9(19)10-3-7(16-24-10)8-2-1-6-5-17(8)12(20)18(6)25-26(21,22)23/h3,6,8-9,19H,1-2,4-5H2,(H4,13,14,15)(H,21,22,23)/t6-,8-,9-/m1/s1.

What are the key properties of [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 390.38 g/mol, XLogP of -1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[5-[(1R)-2-(diaminomethylideneamino)-1-hydroxyethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71748170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).