Chemical ID: 6761627

CCCCn1c2c(=O)[nH]c(=O)n(c2[nH+]c1NCc3ccccc3)C
Chemical ID:
6761627
Name [?]:
8-benzylamino-7-butyl-3-methyl-9H-purine-2,6-dione
SMILES [?]:
CCCCn1c2c(=O)[nH]c(=O)n(c2[nH+]c1NCc3ccccc3)C
InChi [?]:
InChI=1/C17H21N5O2/c1-3-4-10-22-13-14(21(2)17(24)20-15(13)23)19-16(22)18-11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)(H,20,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,2,3,21,20,22,19,23,4,17,18,6,13,7,15,10,16,14,9,12,5,8,11/E:(6,7)(8,9)/rA:24nCCCCNCCONCONCN+CNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s10;d6s12;s13;s5d14;s15;s16;s17;s18;d19;s20;d21;d18s22;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N5O2+
All Atoms:46
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-20.8757
Area:547.233
Solvation:-34.5565
Coulombic:-51.2649
Bond Count [?]
All:26
Single:19
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:328.389
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.0
LogP (Chemaxon):3.63

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