547328
9-Methyladenine
97%
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About This Item
Empirical Formula (Hill Notation):
C6H7N5
CAS Number:
Molecular Weight:
149.15
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
Assay
97%
mp
300-305 °C (lit.)
SMILES string
Cn1cnc2c(N)ncnc12
InChI
1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
InChI key
WRXCXOUDSPTXNX-UHFFFAOYSA-N
Gene Information
rat ... Adora1(29290), Adora2a(25369)
General description
9-Methyladenine is a derivative of adenine. It belongs to the monoclinic crystal system and P21/c space group.
Application
9-Methyladenine may be used in the preparation of N6-benzoyl-9-methyladenine.
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
Not applicable
Flash Point(C)
Not applicable
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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O Dolgounitcheva et al.
The journal of physical chemistry. A, 113(52), 14630-14635 (2009-07-15)
Vertical ionization energies of 9-H adenine and 9-methyl adenine have been calculated with the following, ab initio, electron propagator methods: the outer valence Green's function (OVGF), partial third-order theory (P3), and the third-order algebraic diagrammatic construction, or ADC(3). Basis set
Jann A Frey et al.
Chemphyschem : a European journal of chemical physics and physical chemistry, 7(7), 1494-1499 (2006-06-07)
2-Pyridone (pyridin-2-one) is a mimic of the uracil and thymine nucleobases, with only one N--H and C==O group. It provides a single H-bonding site, compared to three for the canonical pyrimidine nucleobases. Employing the supersonically cooled 9-methyladenine2-pyridone (9MAd x 2PY)
Mahmoud Mirzaei et al.
The journal of physical chemistry. A, 110(14), 4833-4838 (2006-04-08)
Hydrogen-bonding effects in the real crystalline structure of 9-methyladenine, 9-MA, were studied using calculated electric field gradient, EFG, and chemical shielding, CS, tensors for nitrogen and hydrogen nuclei via density functional theory. The calculations were carried out at the B3LYP
Yevgeniy Nosenko et al.
Physical chemistry chemical physics : PCCP, 12(4), 863-870 (2010-01-13)
We present femtosecond multiphoton ionization detected infrared spectra of jet-cooled monohydrates of adenine and 9-methyladenine. By quantum chemical vibrational analysis and comparison with available literature data we identified two isomers of adenine hydrate with one water molecule hydrogen-bonded to either
Susana Ibáñez et al.
Inorganic chemistry, 50(20), 10439-10447 (2011-09-24)
The synthesis and characterization of three heteronuclear Pt(2)Pd(2) (4, 5) and PtPd(2) (6) complexes of the model nucleobase 9-methyladenine (9-MeA) is reported. The compounds were prepared by reacting [Pt(NH(3))(3)(9-MeA-N7)](ClO(4))(2) (1) with [Pd(en)(H(2)O)(2)](ClO(4))(2) at different ratios r between Pt and Pd
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