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13153-63-4 | 9H-Purine, 6-(methylthio)-9-(tetrahydro-2H-pyran-2-yl)-
CAS No: 13153-63-4 Catalog No: AG000ZCQ MDL No:
Product Description
Catalog Number:
AG000ZCQ
Chemical Name:
9H-Purine, 6-(methylthio)-9-(tetrahydro-2H-pyran-2-yl)-
CAS Number:
13153-63-4
Molecular Formula:
C11H14N4OS
Molecular Weight:
250.3201
IUPAC Name:
6-methylsulfanyl-9-(oxan-2-yl)purine
InChI:
InChI=1S/C11H14N4OS/c1-17-11-9-10(12-6-13-11)15(7-14-9)8-4-2-3-5-16-8/h6-8H,2-5H2,1H3
InChI Key:
GVOCVQKJMYRRRA-UHFFFAOYSA-N
SMILES:
CSc1ncnc2c1ncn2C1CCCCO1
NSC Number:
33184
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.089g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.32g/mol
Monoisotopic Mass:
250.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Constrained NBMPR analogue synthesis, pharmacophore mapping and 3D-QSAR modeling of equilibrative nucleoside transporter 1 (ENT1) inhibitory activity. | Bioorganic & medicinal chemistry 20080401 |
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