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Chemical ID: 6708265
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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