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1395079-07-8 | Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 5,8-dihydro-2-(methylthio)-5-oxo-, 1,1-dimethylethyl ester
CAS No: 1395079-07-8 Catalog No: AG001B5Q MDL No:MFCD25542329
Product Description
Catalog Number:
AG001B5Q
Chemical Name:
Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 5,8-dihydro-2-(methylthio)-5-oxo-, 1,1-dimethylethyl ester
CAS Number:
1395079-07-8
Molecular Formula:
C13H17N3O3S
Molecular Weight:
295.3574
MDL Number:
MFCD25542329
IUPAC Name:
tert-butyl 2-methylsulfanyl-5-oxo-6,8-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
InChI:
InChI=1S/C13H17N3O3S/c1-13(2,3)19-12(18)16-6-9-8(10(17)7-16)5-14-11(15-9)20-4/h5H,6-7H2,1-4H3
InChI Key:
ZMFRRGXPJTWPPH-UHFFFAOYSA-N
SMILES:
CSc1ncc2c(n1)CN(CC2=O)C(=O)OC(C)(C)C
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.099g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.357g/mol
Monoisotopic Mass:
295.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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