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Chemical ID: 6761552
Chemical ID:
6761552
Name [?]:
8-allylamino-3,7-dimethyl-9H-purine-2,6-dione
SMILES [?]:
Cn1c2c(=O)[nH]c(=O)n(c2[nH+]c1NCC=C)C
InChi [?]:
InChI=1/C10H13N5O2/c1-4-5-11-9-12-7-6(14(9)2)8(16)13-10(17)15(7)3/h4H,1,5H2,2-3H3,(H,11,12)(H,13,16,17)/p+1
InChi Info:
AuxInfo=1/1/N:16,1,17,15,14,3,10,4,12,7,13,11,6,2,9,5,8/rA:17nCNCCONCONCN+CNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;d3s9;s10;s2d11;s12;s13;s14;d15;s9;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H14N5O2+ |
All Atoms: | 31 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.0116 |
Area: | 411.477 |
Solvation: | -34.2985 |
Coulombic: | -50.1814 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.56 |
LogP (Chemaxon): | 1.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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