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

• ChemBase ID: 131147
• Molecular Formular: C10H13N4O4Se
• Molecular Mass: 332.19462
• Monoisotopic Mass: 333.01020092
• SMILES: c1[nH]c2c(c(=[SeH])n1)ncn2C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1[nH]cnc2=[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)
• InChIKey: MXLAAGNIPFEHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40093-99-0
• MDL Number: MFCD00056967
• PubChem SID: 162225425
• PubChem CID: 6330306

CALCULATED PROPERTIES

• Acid pKa: 7.9714255
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.112518
• LogD (pH = 7.4): -2.2073
• Log P: -2.1055
• Molar Refractivity: 72.7704 cm^3
• Polarizability: 23.689762 Å^3
• Polar Surface Area: 112.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 3
• Storage Temperature: -20°C