[(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H15N7O6S — CID 170348611

IUPAC[(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)c1cn(C)nn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H15N7O6S/c1-16-5-7(14-15-16)10(19)13-9(12)8-3-2-6-4-17(8)11(20)18(6)24-25(21,22)23/h5-6,8H,2-4H2,1H3,(H2,12,13,19)(H,21,22,23)/t6-,8+/m1/s1
InChIKeyWIMNCZVRDXWKRY-SVRRBLITSA-N
MW373.35 g/mol
LogP-1.47
Rot. Bonds4

About [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 170348611) has the molecular formula C11H15N7O6S and a molecular weight of 373.35 g/mol. Its IUPAC name is [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID170348611
Molecular FormulaC11H15N7O6S
Molecular Weight373.35 g/mol
Exact Mass373.08
IUPAC Name[(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)c1cn(C)nn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H15N7O6S/c1-16-5-7(14-15-16)10(19)13-9(12)8-3-2-6-4-17(8)11(20)18(6)24-25(21,22)23/h5-6,8H,2-4H2,1H3,(H2,12,13,19)(H,21,22,23)/t6-,8+/m1/s1
InChIKeyWIMNCZVRDXWKRY-SVRRBLITSA-N
XLogP-1.47
TPSA170.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348577
[(2S,5R)-2-[N-(3-amino-3-oxopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348451
[(2S,5R)-2-[N-[(3S)-1-methylpyrrolidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348787
[(2S,5R)-2-[N-(cyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348535
[(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-[N-(1-methylpiperidine-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519375
[(2S,5R)-2-[N-[2-(dimethylamino)cyclopentanecarbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348699
[2-[N-[2-(1-methylpiperidin-4-yl)oxyacetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348789
[(2S,5R)-2-[N-(4-acetamidocyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348605
[(2S,5R)-7-oxo-2-[N-(pyrrolidine-3-carbonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519371
[(2S,5R)-7-oxo-2-[N-(2-piperidin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348603
[2-[N-(3-acetamidocyclopentanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348666

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 170348611) is [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [H]/N=C(\NC(=O)c1cn(C)nn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is WIMNCZVRDXWKRY-SVRRBLITSA-N. The full InChI is InChI=1S/C11H15N7O6S/c1-16-5-7(14-15-16)10(19)13-9(12)8-3-2-6-4-17(8)11(20)18(6)24-25(21,22)23/h5-6,8H,2-4H2,1H3,(H2,12,13,19)(H,21,22,23)/t6-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 373.35 g/mol, XLogP of -1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N-(1-methyltriazole-4-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 170348611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).