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1229455-14-4 | 6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 3,4,5,7-tetrahydro-4-oxo-, 1,1-dimethylethyl ester
CAS No: 1229455-14-4 Catalog No: AG000JSU MDL No:MFCD22571335
Product Description
Catalog Number:
AG000JSU
Chemical Name:
6H-Pyrrolo[3,4-d]pyrimidine-6-carboxylic acid, 3,4,5,7-tetrahydro-4-oxo-, 1,1-dimethylethyl ester
CAS Number:
1229455-14-4
Molecular Formula:
C11H15N3O3
Molecular Weight:
237.2551
MDL Number:
MFCD22571335
IUPAC Name:
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
InChI:
InChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-6-13-9(7)15/h6H,4-5H2,1-3H3,(H,12,13,15)
InChI Key:
BXXXVYDHJCLIKQ-UHFFFAOYSA-N
SMILES:
O=C(N1Cc2c(C1)nc[nH]c2=O)OC(C)(C)C
Properties
Complexity:
432
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.111g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
237.259g/mol
Monoisotopic Mass:
237.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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