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Chemical ID: 4591188
Chemical ID:
4591188
Name [?]:
3-methyl-7-(m-tolylmethyl)-8-(1-piperidyl)purine-2,6-dione
SMILES [?]:
Cc1cccc(c1)Cn2c3c(=O)[nH]c(=O)n(c3nc2N4CCCCC4)C
InChi [?]:
InChI=1/C19H23N5O2/c1-13-7-6-8-14(11-13)12-24-15-16(22(2)19(26)21-17(15)25)20-18(24)23-9-4-3-5-10-23/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,21,25,26)
InChi Info:
AuxInfo=1/1/N:1,26,23,22,24,4,3,5,21,25,7,8,2,6,10,17,11,19,14,18,13,16,20,9,12,15/E:(4,5)(9,10)/rA:26nCCCCCCCCNCCONCONCNCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s11;s13;d14;s14;d10s16;s17;s9d18;s19;s20;s21;s22;s23;s20s24;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N5O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8291 |
Area: | 525.895 |
Solvation: | -2.31828 |
Coulombic: | -60.6661 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 353.418 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.08 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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