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1269117-94-3 | 7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-hydroxy-2,7-dimethyl-, ethyl ester
CAS No: 1269117-94-3 Catalog No: AG000TGH MDL No:
Product Description
Catalog Number:
AG000TGH
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-hydroxy-2,7-dimethyl-, ethyl ester
CAS Number:
1269117-94-3
Molecular Formula:
C11H12ClN3O3
Molecular Weight:
269.6843
IUPAC Name:
ethyl 4-chloro-5-hydroxy-2,7-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxylate
InChI:
InChI=1S/C11H12ClN3O3/c1-4-18-11(17)7-8(16)6-9(12)13-5(2)14-10(6)15(7)3/h16H,4H2,1-3H3
InChI Key:
WTBCUDASAURCRK-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(O)c2c(n1C)nc(nc2Cl)C
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.057g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.685g/mol
Monoisotopic Mass:
269.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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