[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate

C10H15N3O7S — CID 134363401

IUPAC[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate
SMILESCOC[C@@H]1NC(=O)[C@@H]2[C@H]1C[C@@H]1CN2C(=O)N1OS(=O)(=O)O
InChIInChI=1S/C10H15N3O7S/c1-19-4-7-6-2-5-3-12(8(6)9(14)11-7)10(15)13(5)20-21(16,17)18/h5-8H,2-4H2,1H3,(H,11,14)(H,16,17,18)/t5-,6+,7+,8+/m1/s1
InChIKeyYOBKBJHPPXSOOC-KVPKETBZSA-N
MW321.31 g/mol
LogP-1.64
Rot. Bonds4

About [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate

[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate (PubChem CID 134363401) has the molecular formula C10H15N3O7S and a molecular weight of 321.31 g/mol. Its IUPAC name is [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate
PubChem CID134363401
Molecular FormulaC10H15N3O7S
Molecular Weight321.31 g/mol
Exact Mass321.06
IUPAC Name[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate
SMILESCOC[C@@H]1NC(=O)[C@@H]2[C@H]1C[C@@H]1CN2C(=O)N1OS(=O)(=O)O
InChIInChI=1S/C10H15N3O7S/c1-19-4-7-6-2-5-3-12(8(6)9(14)11-7)10(15)13(5)20-21(16,17)18/h5-8H,2-4H2,1H3,(H,11,14)(H,16,17,18)/t5-,6+,7+,8+/m1/s1
InChIKeyYOBKBJHPPXSOOC-KVPKETBZSA-N
XLogP-1.64
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] sulfate
CID 134363400
(4S)-2-oxo-3-sulfooxy-1,3-diazabicyclo[2.2.1]heptane-6-carboxylic acid
CID 66965371
[7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
methyl 3,3-difluoro-3-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]propanoate
CID 150550653
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[7-oxo-2-[[(2R,4S)-4-(sulfanylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047234
[(2S,5R)-2-[(Z)-N'-methylsulfonylcarbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432338
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[(2R,5S)-2-(2-methyltetrazol-5-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90073880
[(2S,5S)-7-oxo-2-(propylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031772
CID 172717444
CID 172717444

Frequently Asked Questions

What is the IUPAC name of [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate (CID 134363401) is [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate is COC[C@@H]1NC(=O)[C@@H]2[C@H]1C[C@@H]1CN2C(=O)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate?
The InChIKey is YOBKBJHPPXSOOC-KVPKETBZSA-N. The full InChI is InChI=1S/C10H15N3O7S/c1-19-4-7-6-2-5-3-12(8(6)9(14)11-7)10(15)13(5)20-21(16,17)18/h5-8H,2-4H2,1H3,(H,11,14)(H,16,17,18)/t5-,6+,7+,8+/m1/s1.
What are the key properties of [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate?
[(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate has a molecular weight of 321.31 g/mol, XLogP of -1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6S,8R)-5-(methoxymethyl)-3,10-dioxo-1,4,9-triazatricyclo[6.2.1.02,6]undecan-9-yl] hydrogen sulfate is sourced from PubChem (CID 134363401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).