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1227635-07-5 | Phenol, 4-[2-[[2-chloro-9-(1-methylethyl)-9H-purin-6-yl]amino]ethyl]-
CAS No: 1227635-07-5 Catalog No: AG000JF3 MDL No:MFCD20257273
Product Description
Catalog Number:
AG000JF3
Chemical Name:
Phenol, 4-[2-[[2-chloro-9-(1-methylethyl)-9H-purin-6-yl]amino]ethyl]-
CAS Number:
1227635-07-5
Molecular Formula:
C16H18ClN5O
Molecular Weight:
331.8000
MDL Number:
MFCD20257273
IUPAC Name:
4-[2-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol
InChI:
InChI=1S/C16H18ClN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-7-11-3-5-12(23)6-4-11/h3-6,9-10,23H,7-8H2,1-2H3,(H,18,20,21)
InChI Key:
XSUREAGNPJJHSQ-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)CCNc1nc(Cl)nc2c1ncn2C(C)C
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.12g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
331.804g/mol
Monoisotopic Mass:
331.12g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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