Chemical ID: 4949677

CC(C)CCn1c(=O)c2c(ncn2C)n(c1=O)C
Chemical ID:
4949677
Name [?]:
1-isopentyl-3,7-dimethyl-purine-2,6-dione
SMILES [?]:
CC(C)CCn1c(=O)c2c(ncn2C)n(c1=O)C
InChi [?]:
InChI=1/C12H18N4O2/c1-8(2)5-6-16-11(17)9-10(13-7-14(9)3)15(4)12(16)18/h7-8H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,14,18,4,5,12,2,9,10,7,16,11,13,15,6,8,17/E:(1,2)/rA:18nCCCCCNCOCCNCNCNCOC/rB:s1;s2;s2;s4;s5;s6;d7;s7;d9;s10;d11;s9s12;s13;s10;s6s15;d16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N4O2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.82108
Area:427.675
Solvation:-1.8708
Coulombic:-48.3828
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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