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157309-20-1 | 1H-Purine-2,6-dione, 7-[3-(cyclohexylmethylamino)propyl]-3,7-dihydro-1,3-dimethyl-, hydrochloride (1:1)
CAS No: 157309-20-1 Catalog No: AG001PCP MDL No:
Product Description
Catalog Number:
AG001PCP
Chemical Name:
1H-Purine-2,6-dione, 7-[3-(cyclohexylmethylamino)propyl]-3,7-dihydro-1,3-dimethyl-, hydrochloride (1:1)
CAS Number:
157309-20-1
Molecular Formula:
C17H28ClN5O2
Molecular Weight:
369.8895
IUPAC Name:
7-[3-[cyclohexyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
InChI:
InChI=1S/C17H27N5O2.ClH/c1-19(13-8-5-4-6-9-13)10-7-11-22-12-18-15-14(22)16(23)21(3)17(24)20(15)2;/h12-13H,4-11H2,1-3H3;1H
InChI Key:
MYAOJVGJDPBEFU-UHFFFAOYSA-N
SMILES:
Cn1c(=O)n(C)c2c(c1=O)n(CCCNCC1CCCCC1)cn2.Cl
Properties
Complexity:
480
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
369.193g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
369.894g/mol
Monoisotopic Mass:
369.193g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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