Chemical ID: 4590437

Cc1ccc(cc1)CNc2nc3c(n2CCC(C)C)c(=O)[nH]c(=O)n3C
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

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Descriptor Annotations

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