[(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

C15H22N8O7S — CID 155337768

About [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

[(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 155337768) has the molecular formula C15H22N8O7S and a molecular weight of 458.46 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
• PubChem CID: 155337768
• Molecular Formula: C15H22N8O7S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.13
• IUPAC Name: [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
• SMILES: CNCN1C(N)=NC(c2nnc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)C1O
• InChI: InChI=1S/C15H22N8O7S/c1-17-6-22-12(24)9(18-13(22)16)11-20-19-10(29-11)7-4-15(2-3-15)8-5-21(7)14(25)23(8)30-31(26,27)28/h7-9,12,17,24H,2-6H2,1H3,(H2,16,18)(H,26,27,28)/t7-,8-,9?,12?/m0/s1
• InChIKey: DGCRWWINIVJLSH-WBPGALJLSA-N
• XLogP: -1.70
• TPSA: 199.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 155337768) is [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is CNCN1C(N)=NC(c2nnc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)C1O.

What is the InChIKey of [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

The InChIKey is DGCRWWINIVJLSH-WBPGALJLSA-N. The full InChI is InChI=1S/C15H22N8O7S/c1-17-6-22-12(24)9(18-13(22)16)11-20-19-10(29-11)7-4-15(2-3-15)8-5-21(7)14(25)23(8)30-31(26,27)28/h7-9,12,17,24H,2-6H2,1H3,(H2,16,18)(H,26,27,28)/t7-,8-,9?,12?/m0/s1.

What are the key properties of [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?

[(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate has a molecular weight of 458.46 g/mol, XLogP of -1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-[2-amino-5-hydroxy-1-(methylaminomethyl)-4,5-dihydroimidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 155337768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).