(5S,6S,7R,8R)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol

• ChemBase ID: 2040
• Molecular Formular: C6H10N4O4
• Molecular Mass: 202.168
• Monoisotopic Mass: 202.07020482
• SMILES: OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)c2nnnn12
• Canonical SMILES: OC[C@H]1[C@H](O)[C@@H](O)[C@@H](c2n1nnn2)O
• InChI: InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m0/s1
• InChIKey: UCJXQRFJERKPOZ-KLVWXMOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,6S,7R,8R)-5-(hydroxymethyl)-5H,6H,7H,8H-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol
• IUPAC Traditional name: @nojirimycine tetrazole
• Synonyms: (5r,6s,7s,8s)-5-Hydroxymethyl-6,7,8-Trihydroxy-Tetrazolo[1,5-a]Piperidine; Nojirimycine Tetrazole

Database IDs

• PubChem SID: 160965495; 46506623; 46507507
• PubChem CID: 46936338

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.054078
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.1920452
• LogD (pH = 7.4): -3.1920547
• Log P: -3.192045
• Molar Refractivity: 55.3413 cm^3
• Polarizability: 16.626745 Å^3
• Polar Surface Area: 124.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.08
• LOG S: -0.63
• Solubility (Water): 4.78e+01 g/l

DETAILS

DrugBank - DB02294

Drug information: experimental

DrugBank - DB02471

Drug information: experimental