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88090-79-3 | Urea, N,N-diethyl-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS No: 88090-79-3 Catalog No: AG004K04 MDL No:
Product Description
Catalog Number:
AG004K04
Chemical Name:
Urea, N,N-diethyl-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS Number:
88090-79-3
Molecular Formula:
C14H22N6OS
Molecular Weight:
322.4291
IUPAC Name:
1,1-diethyl-3-[4-(7H-purin-6-ylsulfanyl)butyl]urea
InChI:
InChI=1S/C14H22N6OS/c1-3-20(4-2)14(21)15-7-5-6-8-22-13-11-12(17-9-16-11)18-10-19-13/h9-10H,3-8H2,1-2H3,(H,15,21)(H,16,17,18,19)
InChI Key:
ZFRVQBDLCSREDU-UHFFFAOYSA-N
SMILES:
CCN(C(=O)NCCCCSc1[nH]cnc2c1ncn2)CC
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.158g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
322.431g/mol
Monoisotopic Mass:
322.158g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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