(2R)-2-amino-3-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-imidazol-4-yl]propanal

• ChemBase ID: 2259
• Molecular Formular: C7H9N7O
• Molecular Mass: 207.19266
• Monoisotopic Mass: 207.08685794
• SMILES: N[C@H](Cc1cn(cn1)c1[nH]nnn1)C=O
• Canonical SMILES: O=C[C@@H](Cc1ncn(c1)c1nnn[nH]1)N
• InChI: InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m1/s1
• InChIKey: OOFNCFXOGMDAEN-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-imidazol-4-yl]propanal
• IUPAC Traditional name: @tetrazolyl histidine
• Synonyms: Tetrazolyl Histidine

Database IDs

• PubChem SID: 160965712; 46505135
• PubChem CID: 46936416

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2395644
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9492826
• LogD (pH = 7.4): -3.1692045
• Log P: -3.1379776
• Molar Refractivity: 63.2954 cm^3
• Polarizability: 19.057398 Å^3
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.99
• LOG S: -1.62
• Solubility (Water): 4.97e+00 g/l

DETAILS

DrugBank - DB02528

Drug information: experimental