[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C8H12N6O5S — CID 90073880

IUPAC[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCn1nnc([C@H]2CC[C@H]3CN2C(=O)N3OS(=O)(=O)O)n1
InChIInChI=1S/C8H12N6O5S/c1-12-10-7(9-11-12)6-3-2-5-4-13(6)8(15)14(5)19-20(16,17)18/h5-6H,2-4H2,1H3,(H,16,17,18)/t5-,6+/m0/s1
InChIKeyZFHDWRVNXVQODI-NTSWFWBYSA-N
MW304.29 g/mol
LogP-1.11
Rot. Bonds3

About [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90073880) has the molecular formula C8H12N6O5S and a molecular weight of 304.29 g/mol. Its IUPAC name is [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90073880
Molecular FormulaC8H12N6O5S
Molecular Weight304.29 g/mol
Exact Mass304.06
IUPAC Name[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCn1nnc([C@H]2CC[C@H]3CN2C(=O)N3OS(=O)(=O)O)n1
InChIInChI=1S/C8H12N6O5S/c1-12-10-7(9-11-12)6-3-2-5-4-13(6)8(15)14(5)19-20(16,17)18/h5-6H,2-4H2,1H3,(H,16,17,18)/t5-,6+/m0/s1
InChIKeyZFHDWRVNXVQODI-NTSWFWBYSA-N
XLogP-1.11
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-2-(1-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073906
[(2R,5S)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073891
[(2R,5R)-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140636946
[(2S,5R)-2-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118463444
[(2S,5R)-2-[5-[2-(4-methylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158927534
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[(2S,5R)-2-[5-[(azetidin-3-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761394
[(2S,5R)-2-[5-(7-azaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761003
[(2S,5R)-2-[5-[(diaminomethylideneamino)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761200
[2-[N'-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146551
[(2S,5R)-2-(8-carbamimidoyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126739230
[(2S,5R)-7-oxo-2-[5-[(piperidin-4-ylamino)methyl]-1,3,4-oxadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71760955

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90073880) is [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Cn1nnc([C@H]2CC[C@H]3CN2C(=O)N3OS(=O)(=O)O)n1.
What is the InChIKey of [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZFHDWRVNXVQODI-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H12N6O5S/c1-12-10-7(9-11-12)6-3-2-5-4-13(6)8(15)14(5)19-20(16,17)18/h5-6H,2-4H2,1H3,(H,16,17,18)/t5-,6+/m0/s1.
What are the key properties of [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 304.29 g/mol, XLogP of -1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90073880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).