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20153-86-0

20153-86-0 | 1H-Purine-2,6-dione, 7-[2-(benzoyloxy)-3-[4-(2-phenylethyl)-1-piperazinyl]propyl]-3,7-dihydro-1,3-dimethyl-

CAS No: 20153-86-0 Catalog No: AG002DHH MDL No:

Product Description

Catalog Number:
AG002DHH
Chemical Name:
1H-Purine-2,6-dione, 7-[2-(benzoyloxy)-3-[4-(2-phenylethyl)-1-piperazinyl]propyl]-3,7-dihydro-1,3-dimethyl-
CAS Number:
20153-86-0
Molecular Formula:
C29H34N6O4
Molecular Weight:
530.6181
IUPAC Name:
[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl] benzoate
InChI:
InChI=1S/C29H34N6O4/c1-31-26-25(27(36)32(2)29(31)38)35(21-30-26)20-24(39-28(37)23-11-7-4-8-12-23)19-34-17-15-33(16-18-34)14-13-22-9-5-3-6-10-22/h3-12,21,24H,13-20H2,1-2H3
InChI Key:
LJKXRHPJYNFFRM-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)CN1CCN(CC1)CCc1ccccc1

Properties

Complexity:
853  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
530.264g/mol
Formal Charge:
0
Heavy Atom Count:
39  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
530.629g/mol
Monoisotopic Mass:
530.264g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
91.2A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  

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