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Chemical ID: 6256690
Chemical ID:
6256690
Name [?]:
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione
SMILES [?]:
Cc1ccc(cc1)Cn2c(nc3c2c(=O)n(c(=O)n3C)C)CN4CC(OC(C4)C)C
InChi [?]:
InChI=1/C22H29N5O3/c1-14-6-8-17(9-7-14)12-27-18(13-26-10-15(2)30-16(3)11-26)23-20-19(27)21(28)25(5)22(29)24(20)4/h6-9,15-16H,10-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,29,30,20,21,3,7,4,6,28,24,8,22,2,27,25,5,10,13,12,14,17,11,19,16,23,9,15,18,26/E:(2,3)(6,7)(8,9)(10,11)(15,16)/rA:30cCCCCCCCCNCNCCCONCONCCCNCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;s9d12;s13;d14;s14;s16;d17;s12s17;s19;s16;s10;s22;s23;s24;s25;s26;s23s27;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N5O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9829 |
Area: | 620.202 |
Solvation: | -4.52216 |
Coulombic: | -61.094 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 411.498 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.93 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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