9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-selone

• ChemBase ID: 2471
• Molecular Formular: C10H13N4O4Se
• Molecular Mass: 332.19462
• Monoisotopic Mass: 333.01020092
• SMILES: OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1nc[nH]c2=[SeH]
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc[nH]c2=[SeH]
• InChI: InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7+,10+/m0/s1
• InChIKey: MXLAAGNIPFEHEI-FCIPNVEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purine-6-selone
• IUPAC Traditional name: @selenoinosine
• Synonyms: Selenoinosine

Database IDs

• CAS Number: 40093-99-0
• PubChem SID: 160965921; 46506447
• PubChem CID: 46936480

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.273439
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.5055287
• LogD (pH = 7.4): -2.505506
• Log P: -2.5055
• Molar Refractivity: 73.0038 cm^3
• Polarizability: 23.509132 Å^3
• Polar Surface Area: 112.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.85
• LOG S: -1.02
• Solubility (Water): 3.13e+01 g/l

DETAILS

DrugBank - DB02753

Drug information: experimental