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88090-83-9 | Urea, N-(2-hydroxyethyl)-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS No: 88090-83-9 Catalog No: AG004K02 MDL No:
Product Description
Catalog Number:
AG004K02
Chemical Name:
Urea, N-(2-hydroxyethyl)-N'-[4-(1H-purin-6-ylthio)butyl]-
CAS Number:
88090-83-9
Molecular Formula:
C12H18N6O2S
Molecular Weight:
310.3753
IUPAC Name:
1-(2-hydroxyethyl)-3-[4-(7H-purin-6-ylsulfanyl)butyl]urea
InChI:
InChI=1S/C12H18N6O2S/c19-5-4-14-12(20)13-3-1-2-6-21-11-9-10(16-7-15-9)17-8-18-11/h7-8,19H,1-6H2,(H2,13,14,20)(H,15,16,17,18)
InChI Key:
RASNGQMBQIKKQN-UHFFFAOYSA-N
SMILES:
OCCNC(=O)NCCCCSc1[nH]cnc2c1ncn2
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.121g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
310.376g/mol
Monoisotopic Mass:
310.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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