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Chemical ID: 6761627
Chemical ID:
6761627
Name [?]:
8-benzylamino-7-butyl-3-methyl-9H-purine-2,6-dione
SMILES [?]:
CCCCn1c2c(=O)[nH]c(=O)n(c2[nH+]c1NCc3ccccc3)C
InChi [?]:
InChI=1/C17H21N5O2/c1-3-4-10-22-13-14(21(2)17(24)20-15(13)23)19-16(22)18-11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,2,3,21,20,22,19,23,4,17,18,6,13,7,15,10,16,14,9,12,5,8,11/E:(6,7)(8,9)/rA:24nCCCCNCCONCONCN+CNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s10;d6s12;s13;s5d14;s15;s16;s17;s18;d19;s20;d21;d18s22;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N5O2+ |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.8757 |
Area: | 547.233 |
Solvation: | -34.5565 |
Coulombic: | -51.2649 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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