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87080-29-3 | 7-(3-chloro-2-hydroxy-propyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-purine-2,6-dione
CAS No: 87080-29-3 Catalog No: AG004J4K MDL No:
Product Description
Catalog Number:
AG004J4K
Chemical Name:
7-(3-chloro-2-hydroxy-propyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-purine-2,6-dione
CAS Number:
87080-29-3
Molecular Formula:
C16H25ClN6O4
Molecular Weight:
400.8605
IUPAC Name:
7-(3-chloro-2-hydroxypropyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
InChI:
InChI=1S/C16H25ClN6O4/c1-19-13-12(14(26)20(2)16(19)27)23(10-11(25)9-17)15(18-13)22-5-3-21(4-6-22)7-8-24/h11,24-25H,3-10H2,1-2H3
InChI Key:
DWUPHFGYLVVKED-UHFFFAOYSA-N
SMILES:
OCCN1CCN(CC1)c1nc2c(n1CC(CCl)O)c(=O)n(c(=O)n2C)C
NSC Number:
373426
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.163g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
400.864g/mol
Monoisotopic Mass:
400.163g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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