[(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

C10H15N7O6S — CID 71761200

IUPAC[(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
SMILESNC(N)=NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C10H15N7O6S/c11-9(12)13-3-7-14-15-8(22-7)6-2-1-5-4-16(6)10(18)17(5)23-24(19,20)21/h5-6H,1-4H2,(H4,11,12,13)(H,19,20,21)/t5-,6+/m1/s1
InChIKeyDZNJKZCCSNJKTI-RITPCOANSA-N
MW361.34 g/mol
LogP-1.48
Rot. Bonds5

About [(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

[(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 (PubChem CID 71761200) has the molecular formula C10H15N7O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71761200
Molecular FormulaC10H15N7O6S
Molecular Weight361.34 g/mol
Exact Mass361.08
IUPAC Name[(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
SMILESNC(N)=NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1
InChIInChI=1S/C10H15N7O6S/c11-9(12)13-3-7-14-15-8(22-7)6-2-1-5-4-16(6)10(18)17(5)23-24(19,20)21/h5-6H,1-4H2,(H4,11,12,13)(H,19,20,21)/t5-,6+/m1/s1
InChIKeyDZNJKZCCSNJKTI-RITPCOANSA-N
XLogP-1.48
TPSA190.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[(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-[(3-carbamimidoylazetidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123804080
[(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-[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)-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
[(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-(diaminomethylideneamino)ethyl]-1,3,4-thiadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71761046
[(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
tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate
CID 140665386
[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348492
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NC(N)=NCc1nnc([C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)o1.
What is the InChIKey of [(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?
The InChIKey is DZNJKZCCSNJKTI-RITPCOANSA-N. The full InChI is InChI=1S/C10H15N7O6S/c11-9(12)13-3-7-14-15-8(22-7)6-2-1-5-4-16(6)10(18)17(5)23-24(19,20)21/h5-6H,1-4H2,(H4,11,12,13)(H,19,20,21)/t5-,6+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 361.34 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71761200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).