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130187-60-9 | 1H-Purine-2,6-dione, 8-[[2-(butylamino)ethyl]amino]-3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)-, hydrochloride (1:1)
CAS No: 130187-60-9 Catalog No: AG000U42 MDL No:
Product Description
Catalog Number:
AG000U42
Chemical Name:
1H-Purine-2,6-dione, 8-[[2-(butylamino)ethyl]amino]-3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)-, hydrochloride (1:1)
CAS Number:
130187-60-9
Molecular Formula:
C20H29ClN6O2
Molecular Weight:
420.9363
IUPAC Name:
7-benzyl-8-[2-(butylamino)ethylamino]-1,3-dimethylpurine-2,6-dione;hydrochloride
InChI:
InChI=1S/C20H28N6O2.ClH/c1-4-5-11-21-12-13-22-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)14-15-9-7-6-8-10-15;/h6-10,21H,4-5,11-14H2,1-3H3,(H,22,23);1H
InChI Key:
HQGQMQAPAZRMQW-UHFFFAOYSA-N
SMILES:
CCCCNCCNc1nc2c(n1Cc1ccccc1)c(=O)n(c(=O)n2C)C.Cl
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.204g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
420.942g/mol
Monoisotopic Mass:
420.204g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
82.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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