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Chemical ID: 4246406
Chemical ID:
4246406
Name [?]:
7-isopentyl-1,3-dimethyl-purine-2,6-dione
SMILES [?]:
CC(C)CCn1cnc2c1c(=O)n(c(=O)n2C)C
InChi [?]:
InChI=1/C12H18N4O2/c1-8(2)5-6-16-7-13-10-9(16)11(17)15(4)12(18)14(10)3/h7-8H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,4,5,7,2,10,9,11,14,8,16,13,6,12,15/E:(1,2)/rA:18nCCCCCNCNCCCONCONCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;s6d9;s10;d11;s11;s13;d14;s9s14;s16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87894 |
Area: | 429.542 |
Solvation: | -1.85962 |
Coulombic: | -48.33 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.36 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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