6-(2H3)methoxy-9H-purin-2-amine

• ChemBase ID: 136627
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: COc1c2c([nH]cn2)nc(n1)N
• Canonical SMILES: COc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
• InChIKey: BXJHWYVXLGLDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(^2H₃)methoxy-9H-purin-2-amine; 6-(^2H₃)methoxy-7H-purin-2-amine
• IUPAC Traditional name: 6-(^2H₃)methoxy-9H-purin-2-amine; 6-(^2H₃)methoxy-7H-purin-2-amine
• Synonyms: 2-Amino-6-methoxy-d3-purine; 6-O-Methyl-d3-guanine; 6-(Methoxy-d3)-9H-purin-2-amine; 2-Amino-6-(methox-d3)-ypurine; 6-(Methoxy-d3)guanine; NSC 37364-d3; O6-(Methyl-d3)guanine; 6-O-Methyl-d3-guanine

Database IDs

• CAS Number: 50704-43-3
• MDL Number: MFCD20527182
• PubChem SID: 162230897
• PubChem CID: 46782256

CALCULATED PROPERTIES

• Acid pKa: 10.227665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.05241977
• LogD (pH = 7.4): -0.052935764
• Log P: -0.052355476
• Molar Refractivity: 44.6287 cm^3
• Polarizability: 15.916137 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: >300 °C(lit.); >300°C (dec.)
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 168.14 by atom % calculation
• Empirical Formula (Hill Notation): C6D3H4N5O

DETAILS

Sigma Aldrich - 676950

包装
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.

Toronto Research Chemicals - M311802

Antitumor agent.

REFERENCES

• Morse, M., et al.: Cancer Res., 50, 2613 (1990)
• Staretz, M., et al.: Carcinogenesis, 18, 1715 (1990)
• Henderson, C., et al.: J. Biol. Chem., 278, 13480 (1990)
• Jalas, J., et al.: Chem. Res. Toxicol., 16, 794 (1990)
• Su, T., et al.: Toxicol. Appl. Pharmac