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1027572-46-8 | 2,4-Cyclohexadien-1-one, 6-[4-amino-1-(1,1-dimethylethyl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-ylidene]-, (6Z)-
CAS No: 1027572-46-8 Catalog No: AG0008AQ MDL No:
Product Description
Catalog Number:
AG0008AQ
Chemical Name:
2,4-Cyclohexadien-1-one, 6-[4-amino-1-(1,1-dimethylethyl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-ylidene]-, (6Z)-
CAS Number:
1027572-46-8
Molecular Formula:
C15H17N5O
Molecular Weight:
283.3284
IUPAC Name:
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenol
InChI:
InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-6-4-5-7-10(9)21/h4-8,21H,1-3H3,(H2,16,17,18)
InChI Key:
CPZBAYHPGAUAKO-UHFFFAOYSA-N
SMILES:
O=C1C=CC=C/C/1=c\1/[nH]n(c2c1c(N)ncn2)C(C)(C)C
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.143g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
283.335g/mol
Monoisotopic Mass:
283.143g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
89.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Carbonyl reductase 1 is a predominant doxorubicin reductase in the human liver. | Drug metabolism and disposition: the biological fate of chemicals 20081001 |
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