Chemical ID: 4591188

Cc1cccc(c1)Cn2c3c(=O)[nH]c(=O)n(c3nc2N4CCCCC4)C
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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