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

• ChemBase ID: 153503
• Molecular Formular: C10H14N5O4Se
• Molecular Mass: 347.20926
• Monoisotopic Mass: 348.02109995
• SMILES: c1nc2c(n1C1C(C(C(O1)CO)O)O)[nH]c(nc2=[SeH])N
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1[nH]c(N)nc2=[SeH]
• InChI: InChI=1S/C10H13N5O4Se/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)
• InChIKey: JEWAOLSIJOZQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purine-6-selone
• IUPAC Traditional name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-selone
• Synonyms: 6-Selenoguanosine

Database IDs

• CAS Number: 29411-74-3
• MDL Number: MFCD00057085
• PubChem SID: 162247642
• PubChem CID: 6330249

CALCULATED PROPERTIES

• Acid pKa: 9.129411
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.1076188
• LogD (pH = 7.4): -2.1123059
• Log P: -2.1038
• Molar Refractivity: 76.0597 cm^3
• Polarizability: 24.865784 Å^3
• Polar Surface Area: 138.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UP0790170
• European Hazard Symbols: Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• RID/ADR: UN 3283 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ~80%
• Empirical Formula (Hill Notation): C10H13N5O4Se