(2S,3R,4R,5S)-2-{7-aminopyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 2029
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: Nc1ncnc2c([nH]nc12)[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)c1[nH]nc2c1ncnc2N
• InChI: InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8+,9-/m0/s1
• InChIKey: KBHMEHLJSZMEMI-IGPDFVGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S)-2-{7-aminopyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: @formycin
• Synonyms: Formycin

Database IDs

• CAS Number: 6742-12-7
• PubChem SID: 46507685; 160965484
• PubChem CID: 1550916

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.575468
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.843208
• LogD (pH = 7.4): -2.8432002
• Log P: -2.843197
• Molar Refractivity: 63.5145 cm^3
• Polarizability: 24.86858 Å^3
• Polar Surface Area: 147.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.16
• LOG S: -1.42
• Solubility (Water): 1.02e+01 g/l

DETAILS

DrugBank - DB02281

Drug information: experimental