2-[(13C)methylsulfanyl]-7H-purin-6-amine

• ChemBase ID: 135860
• Molecular Formular: C6H7N5S
• Molecular Mass: 182.21093484
• Monoisotopic Mass: 182.04557109
• SMILES: [13CH3]Sc1nc(c2c(n1)nc[nH]2)N
• Canonical SMILES: [13CH3]Sc1nc(N)c2c(n1)nc[nH]2
• InChI: InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)/i1+1
• InChIKey: FXGXEFXCWDTSQK-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^1^3C)methylsulfanyl]-7H-purin-6-amine
• IUPAC Traditional name: 2-[(^1^3C)methylsulfanyl]-7H-purin-6-amine
• Synonyms: 2-(Methyl-13C,d3-thio)adenine; 2-(甲基-13C,d3-硫代)腺嘌呤

Database IDs

• CAS Number: 1216721-76-4
• PubChem SID: 162230131
• PubChem CID: 71309448

CALCULATED PROPERTIES

• Acid pKa: 10.477147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7333901
• LogD (pH = 7.4): 0.7332048
• Log P: 0.7335329
• Molar Refractivity: 50.9244 cm^3
• Polarizability: 18.273117 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-296 °C (dec.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 185.20 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5D3H4N5S

DETAILS

Sigma Aldrich - 654515

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.