[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C13H17N7O7S — CID 90422623

IUPAC[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCn1ncc2c1[C@@H](C(=O)NNC(=O)C1CNC1)N1C[C@@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H17N7O7S/c1-18-9-7(4-15-18)8-5-19(13(23)20(8)27-28(24,25)26)10(9)12(22)17-16-11(21)6-2-14-3-6/h4,6,8,10,14H,2-3,5H2,1H3,(H,16,21)(H,17,22)(H,24,25,26)/t8-,10-/m0/s1
InChIKeyQCRAKIALAAODLY-WPRPVWTQSA-N
MW415.39 g/mol
LogP-2.65
Rot. Bonds4

About [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 90422623) has the molecular formula C13H17N7O7S and a molecular weight of 415.39 g/mol. Its IUPAC name is [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID90422623
Molecular FormulaC13H17N7O7S
Molecular Weight415.39 g/mol
Exact Mass415.09
IUPAC Name[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCn1ncc2c1[C@@H](C(=O)NNC(=O)C1CNC1)N1C[C@@H]2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C13H17N7O7S/c1-18-9-7(4-15-18)8-5-19(13(23)20(8)27-28(24,25)26)10(9)12(22)17-16-11(21)6-2-14-3-6/h4,6,8,10,14H,2-3,5H2,1H3,(H,16,21)(H,17,22)(H,24,25,26)/t8-,10-/m0/s1
InChIKeyQCRAKIALAAODLY-WPRPVWTQSA-N
XLogP-2.65
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 90422623) is [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is Cn1ncc2c1[C@@H](C(=O)NNC(=O)C1CNC1)N1C[C@@H]2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is QCRAKIALAAODLY-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H17N7O7S/c1-18-9-7(4-15-18)8-5-19(13(23)20(8)27-28(24,25)26)10(9)12(22)17-16-11(21)6-2-14-3-6/h4,6,8,10,14H,2-3,5H2,1H3,(H,16,21)(H,17,22)(H,24,25,26)/t8-,10-/m0/s1.
What are the key properties of [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 415.39 g/mol, XLogP of -2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 90422623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).