Chemical ID: 6761471

CCCCCCCCn1c2c(=O)[nH]c(=O)n(c2[nH+]c1N3CCCCC3)C
Chemical ID:
6761471
Name [?]:
3-methyl-7-octyl-8-(1-piperidyl)-9H-purine-2,6-dione
SMILES [?]:
CCCCCCCCn1c2c(=O)[nH]c(=O)n(c2[nH+]c1N3CCCCC3)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)/p+1
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:26nCCCCCCCCNCCONCONCN+CNCCCCCC/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:C19H32N5O2+
All Atoms:58
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-19.0016
Area:605.306
Solvation:-34.1343
Coulombic:-46.8248
Bond Count [?]
All:28
Single:24
Double:4
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:362.49
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.99
LogP (Chemaxon):4.85

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Descriptor Annotations

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