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Chemical ID: 5453591
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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Experimental Annotations
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Descriptor Annotations
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