Chemical ID: 6761552

Cn1c2c(=O)[nH]c(=O)n(c2[nH+]c1NCC=C)C
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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Descriptor Annotations

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