Chemical ID: 4955418

CC(C)COc1nc2c(n1C)c(=O)n(c(=O)n2C)C
Chemical ID:
4955418
Name [?]:
8-isobutoxy-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
CC(C)COc1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChi [?]:
InChI=1/C12H18N4O3/c1-7(2)6-19-11-13-9-8(14(11)3)10(17)16(5)12(18)15(9)4/h7H,6H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,11,18,19,4,2,9,8,12,6,15,7,10,17,14,13,16,5/E:(1,2)/rA:19nCCCCOCNCCNCCONCONCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;s6s9;s10;s9;d12;s12;s14;d15;s8s15;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H18N4O3
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:8.97096
Area:449.412
Solvation:-2.26434
Coulombic:-58.4546
Bond Count [?]
All:20
Single:16
Double:4
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:266.296
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.99
LogP (Chemaxon):2.28

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