(2S,3R,4R,5S)-2-{7-amino-6-methyl-6H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 3616
• Molecular Formular: C11H15N5O4
• Molecular Mass: 281.2679
• Monoisotopic Mass: 281.11240399
• SMILES: Cn1cnc2c(nnc2c1N)[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1nnc2c1ncn(c2N)C
• InChI: InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9+,10-/m0/s1
• InChIKey: MZVZLZFBHQNYSK-CPXCQARFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S)-2-{7-amino-6-methyl-6H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: @6-methyl-formycin A
• Synonyms: 6-Methyl-Formycin A

Database IDs

• PubChem SID: 160967054; 46506200
• PubChem CID: 46936856

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.572067
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.990798
• LogD (pH = 7.4): -2.990776
• Log P: -2.990773
• Molar Refractivity: 67.9845 cm^3
• Polarizability: 26.919144 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.07
• LOG S: -2.09
• Solubility (Water): 2.28e+00 g/l

DETAILS

DrugBank - DB03986

Drug information: experimental