Chemical ID: 4117942

CCCCCCn1c(=O)c2c(ncn2C)n(c1=O)C
Chemical ID:
4117942
Name [?]:
1-hexyl-3,7-dimethyl-purine-2,6-dione
SMILES [?]:
CCCCCCn1c(=O)c2c(ncn2C)n(c1=O)C
InChi [?]:
InChI=1/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,19,2,3,4,5,6,13,10,11,8,17,12,14,16,7,9,18/rA:19nCCCCCCNCOCCNCNCNCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;d10;s11;d12;s10s13;s14;s11;s7s16;d17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20N4O2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:9.74388
Area:464.767
Solvation:-1.87529
Coulombic:-48.7263
Bond Count [?]
All:20
Single:16
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:264.324
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.99
LogP (Chemaxon):2.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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