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Chemical ID: 4590437
Chemical ID:
4590437
Name [?]:
7-isopentyl-3-methyl-8-(p-tolylmethylamino)purine-2,6-dione
SMILES [?]:
Cc1ccc(cc1)CNc2nc3c(n2CCC(C)C)c(=O)[nH]c(=O)n3C
InChi [?]:
InChI=1/C19H25N5O2/c1-12(2)9-10-24-15-16(23(4)19(26)22-17(15)25)21-18(24)20-11-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,20,21)(H,22,25,26)
InChi Info:
AuxInfo=1/1/N:18,19,1,26,3,7,4,6,16,15,8,17,2,5,13,12,20,10,23,9,11,22,25,14,21,24/E:(1,2)(5,6)(7,8)/rA:26nCCCCCCCCNCNCCNCCCCCCONCONC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s17;s13;d20;s20;s22;d23;s12s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25N5O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3909 |
Area: | 588.986 |
Solvation: | -2.33378 |
Coulombic: | -66.2233 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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