[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate

C15H20N4O7S — CID 92840871

IUPAC[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
SMILESCO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C15H20N4O7S/c1-24-15-11(18-14(21)9-6-4-3-5-7-9)13(26-27(2,22)23)12(20)10(25-15)8-17-19-16/h3-7,10-13,15,20H,8H2,1-2H3,(H,18,21)/t10-,11-,12+,13+,15-/m0/s1
InChIKeySCJGVVPELCLEBM-WHPHWUKISA-N
MW400.41 g/mol
LogP0.17
Rot. Bonds7

About [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate

[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate (PubChem CID 92840871) has the molecular formula C15H20N4O7S and a molecular weight of 400.41 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
PubChem CID92840871
Molecular FormulaC15H20N4O7S
Molecular Weight400.41 g/mol
Exact Mass400.11
IUPAC Name[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
SMILESCO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C15H20N4O7S/c1-24-15-11(18-14(21)9-6-4-3-5-7-9)13(26-27(2,22)23)12(20)10(25-15)8-17-19-16/h3-7,10-13,15,20H,8H2,1-2H3,(H,18,21)/t10-,11-,12+,13+,15-/m0/s1
InChIKeySCJGVVPELCLEBM-WHPHWUKISA-N
XLogP0.17
TPSA159.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate (CID 92840871) is [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate is CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate?
The InChIKey is SCJGVVPELCLEBM-WHPHWUKISA-N. The full InChI is InChI=1S/C15H20N4O7S/c1-24-15-11(18-14(21)9-6-4-3-5-7-9)13(26-27(2,22)23)12(20)10(25-15)8-17-19-16/h3-7,10-13,15,20H,8H2,1-2H3,(H,18,21)/t10-,11-,12+,13+,15-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate?
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate has a molecular weight of 400.41 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate is sourced from PubChem (CID 92840871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).