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Chemical ID: 4117942
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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