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88090-78-2 | Urea, N-ethyl-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS No: 88090-78-2 Catalog No: AG004EKA MDL No:
Product Description
Catalog Number:
AG004EKA
Chemical Name:
Urea, N-ethyl-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS Number:
88090-78-2
Molecular Formula:
C12H18N6OS
Molecular Weight:
294.3759
IUPAC Name:
1-ethyl-3-[4-(7H-purin-6-ylsulfanyl)butyl]urea
InChI:
InChI=1S/C12H18N6OS/c1-2-13-12(19)14-5-3-4-6-20-11-9-10(16-7-15-9)17-8-18-11/h7-8H,2-6H2,1H3,(H2,13,14,19)(H,15,16,17,18)
InChI Key:
LWUNKCVLSCUJPF-UHFFFAOYSA-N
SMILES:
CCNC(=O)NCCCCSc1[nH]cnc2c1ncn2
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.126g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
294.377g/mol
Monoisotopic Mass:
294.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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