6-(morpholin-4-yl)-9H-purine

• ChemBase ID: 6382
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: C1COCCN1c1ncnc2c1nc[nH]2
• Canonical SMILES: O1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)
• InChIKey: MEOMXKNIFWDDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(morpholin-4-yl)-9H-purine
• IUPAC Traditional name: 6-(morpholin-4-yl)-9H-purine; 6-morpholin-4-yl-9H-purine
• Synonyms: 6-MORPHOLIN-4-YL-9H-PURINE; 6-(morpholin-4-yl)-9H-purine

Database IDs

• MDL Number: MFCD00496816
• PubChem SID: 162103452
• PubChem CID: 76098

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.83793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08164586
• LogD (pH = 7.4): 0.18282136
• Log P: 0.18745664
• Molar Refractivity: 55.402 cm^3
• Polarizability: 20.696804 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.23
• LOG S: -1.76
• Solubility (Water): 3.57e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 0.029

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08780

Drug information: experimental