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918304-35-5 | 9H-Purine, 9-(2,3-dihydro-5H-1,4-benzodioxepin-3-yl)-6-iodo-
CAS No: 918304-35-5 Catalog No: AG006TC1 MDL No:
Product Description
Catalog Number:
AG006TC1
Chemical Name:
9H-Purine, 9-(2,3-dihydro-5H-1,4-benzodioxepin-3-yl)-6-iodo-
CAS Number:
918304-35-5
Molecular Formula:
C14H11IN4O2
Molecular Weight:
394.1672
IUPAC Name:
9-(3,5-dihydro-2H-1,4-benzodioxepin-3-yl)-6-iodopurine
InChI:
InChI=1S/C14H11IN4O2/c15-13-12-14(17-7-16-13)19(8-18-12)11-6-20-10-4-2-1-3-9(10)5-21-11/h1-4,7-8,11H,5-6H2
InChI Key:
YHCREEWGPUDUBG-UHFFFAOYSA-N
SMILES:
Ic1ncnc2c1ncn2C1COc2c(CO1)cccc2
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.993g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.172g/mol
Monoisotopic Mass:
393.993g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Anticancer activity of (1,2,3,5-tetrahydro-4,1-benzoxazepine-3-yl)-pyrimidines and -purines against the MCF-7 cell line: Preliminary cDNA microarray studies. | Bioorganic & medicinal chemistry letters 20080215 |
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