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

C12H17N5O7S — CID 155337706

IUPAC[(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNC[C@H](O)c1nnc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C12H17N5O7S/c13-4-7(18)10-15-14-9(23-10)6-3-12(1-2-12)8-5-16(6)11(19)17(8)24-25(20,21)22/h6-8,18H,1-5,13H2,(H,20,21,22)/t6-,7-,8-/m0/s1
InChIKeyCLIXVPQKHOBOMS-FXQIFTODSA-N
MW375.36 g/mol
LogP-0.87
Rot. Bonds5

About [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-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-[(1S)-2-amino-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 155337706) has the molecular formula C12H17N5O7S and a molecular weight of 375.36 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-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-[(1S)-2-amino-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
PubChem CID155337706
Molecular FormulaC12H17N5O7S
Molecular Weight375.36 g/mol
Exact Mass375.08
IUPAC Name[(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNC[C@H](O)c1nnc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C12H17N5O7S/c13-4-7(18)10-15-14-9(23-10)6-3-12(1-2-12)8-5-16(6)11(19)17(8)24-25(20,21)22/h6-8,18H,1-5,13H2,(H,20,21,22)/t6-,7-,8-/m0/s1
InChIKeyCLIXVPQKHOBOMS-FXQIFTODSA-N
XLogP-0.87
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-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-[(1S)-2-amino-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 155337706) is [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-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-[(1S)-2-amino-1-hydroxyethyl]-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-[(1S)-2-amino-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is NC[C@H](O)c1nnc([C@@H]2CC3(CC3)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.
What is the InChIKey of [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-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 CLIXVPQKHOBOMS-FXQIFTODSA-N. The full InChI is InChI=1S/C12H17N5O7S/c13-4-7(18)10-15-14-9(23-10)6-3-12(1-2-12)8-5-16(6)11(19)17(8)24-25(20,21)22/h6-8,18H,1-5,13H2,(H,20,21,22)/t6-,7-,8-/m0/s1.
What are the key properties of [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-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-[(1S)-2-amino-1-hydroxyethyl]-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 375.36 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[5-[(1S)-2-amino-1-hydroxyethyl]-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 155337706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).