Chemical ID: 6708265

Cn1c2c([nH+]c1N3CCCC3)n(c(=O)n(c2=O)C)C
Chemical ID:
6708265
Name [?]:
1,3,7-trimethyl-8-pyrrolidin-1-yl-9H-purine-2,6-dione
SMILES [?]:
Cn1c2c([nH+]c1N3CCCC3)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C12H17N5O2/c1-14-8-9(13-11(14)17-6-4-5-7-17)15(2)12(19)16(3)10(8)18/h4-7H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,18,9,10,8,11,3,4,16,6,13,5,2,12,15,7,17,14/E:(4,5)(6,7)/rA:19nCNCCN+CNCCCCNCONCOCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s7s10;s4;s12;d13;s13;s3s15;d16;s15;s12;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N5O2+
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:-22.4248
Area:424.731
Solvation:-33.0431
Coulombic:-41.5668
Bond Count [?]
All:21
Single:17
Double:4
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:264.304
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.15
LogP (Chemaxon):1.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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