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27653-69-6 | Phenol, 5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy-
CAS No: 27653-69-6 Catalog No: AG002UCG MDL No:
Product Description
Catalog Number:
AG002UCG
Chemical Name:
Phenol, 5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy-
CAS Number:
27653-69-6
Molecular Formula:
C13H16N4O3
Molecular Weight:
276.2911
IUPAC Name:
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenol
InChI:
InChI=1S/C13H16N4O3/c1-19-10-5-7(4-9(18)11(10)20-2)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
InChI Key:
HWBPOLWLLFXEJY-UHFFFAOYSA-N
SMILES:
COc1c(O)cc(cc1OC)Cc1cnc(nc1N)N
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.122g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
276.296g/mol
Monoisotopic Mass:
276.122g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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