Chemical ID: 6708105

Cn1c2c(c(=O)n(c1=O)C)[nH]c[nH+]2
Chemical ID:
6708105
Name [?]:
1,3-dimethyl-7,9-dihydropurine-2,6-dione
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c[nH+]2
InChi [?]:
InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/p+1
InChi Info:
AuxInfo=1/1/N:1,10,12,4,3,5,8,11,13,2,7,6,9/rA:13nCNCCCONCOCNCN+/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H9N4O2+
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:-29.4258
Area:319.83
Solvation:-37.4216
Coulombic:-33.1823
Bond Count [?]
All:14
Single:10
Double:4
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:181.172
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:-0.35
LogP (Chemaxon):0.16

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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