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88090-77-1 | Urea, N-methyl-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS No: 88090-77-1 Catalog No: AG004EKB MDL No:
Product Description
Catalog Number:
AG004EKB
Chemical Name:
Urea, N-methyl-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS Number:
88090-77-1
Molecular Formula:
C11H16N6OS
Molecular Weight:
280.3493
IUPAC Name:
1-methyl-3-[4-(7H-purin-6-ylsulfanyl)butyl]urea
InChI:
InChI=1S/C11H16N6OS/c1-12-11(18)13-4-2-3-5-19-10-8-9(15-6-14-8)16-7-17-10/h6-7H,2-5H2,1H3,(H2,12,13,18)(H,14,15,16,17)
InChI Key:
HKXUVZRYKOQILT-UHFFFAOYSA-N
SMILES:
CNC(=O)NCCCCSc1[nH]cnc2c1ncn2
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
280.35g/mol
Monoisotopic Mass:
280.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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