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1269118-48-0 | 7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-2-ethyl-5-hydroxy-7-methyl-, ethyl ester
CAS No: 1269118-48-0 Catalog No: AG000TGG MDL No:
Product Description
Catalog Number:
AG000TGG
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-2-ethyl-5-hydroxy-7-methyl-, ethyl ester
CAS Number:
1269118-48-0
Molecular Formula:
C12H14ClN3O3
Molecular Weight:
283.7109
IUPAC Name:
ethyl 4-chloro-2-ethyl-5-hydroxy-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
InChI:
InChI=1S/C12H14ClN3O3/c1-4-6-14-10(13)7-9(17)8(12(18)19-5-2)16(3)11(7)15-6/h17H,4-5H2,1-3H3
InChI Key:
YHWSNYCQTQKCEQ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1n(C)c2c(c1O)c(Cl)nc(n2)CC
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.072g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
283.712g/mol
Monoisotopic Mass:
283.072g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
77.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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