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Chemical ID: 4584009
Chemical ID:
4584009
Name [?]:
3-methyl-7-octyl-8-(1-piperidyl)purine-2,6-dione
SMILES [?]:
CCCCCCCCn1c2c(=O)[nH]c(=O)n(c2nc1N3CCCCC3)C
InChi [?]:
InChI=1/C19H31N5O2/c1-3-4-5-6-7-11-14-24-15-16(22(2)19(26)21-17(15)25)20-18(24)23-12-9-8-10-13-23/h3-14H2,1-2H3,(H,21,25,26)
InChi Info:
AuxInfo=1/1/N:1,26,2,3,4,5,6,23,22,24,7,21,25,8,10,17,11,19,14,18,13,16,20,9,12,15/E:(9,10)(12,13)/rA:26nCCCCCCCCNCCONCONCNCNCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d11;s11;s13;d14;s14;d10s16;s17;s9d18;s19;s20;s21;s22;s23;s20s24;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H31N5O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.039 |
Area: | 606.772 |
Solvation: | -2.13031 |
Coulombic: | -61.0203 |
Bond Count [?]
All: | 28 |
Single: | 24 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 361.482 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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