Chemical ID: 5453591

CCCCn1cnc2c1c(=O)[nH]c(=O)n2CCC
Chemical ID:
5453591
Name [?]:
7-butyl-3-propyl-purine-2,6-dione
SMILES [?]:
CCCCn1cnc2c1c(=O)[nH]c(=O)n2CCC
InChi [?]:
InChI=1/C12H18N4O2/c1-3-5-7-15-8-13-10-9(15)11(17)14-12(18)16(10)6-4-2/h8H,3-7H2,1-2H3,(H,14,17,18)
InChi Info:
AuxInfo=1/1/N:1,18,2,17,3,16,4,6,9,8,10,13,7,12,5,15,11,14/rA:18nCCCCNCNCCCONCONCCC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;d10;s10;s12;d13;s8s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N4O2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.09853
Area:441.94
Solvation:-1.94998
Coulombic:-52.1379
Bond Count [?]
All:19
Single:15
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:250.297
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.49
LogP (Chemaxon):2.18

Name Annotations

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Descriptor Annotations

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