Chemical ID: 4953459

CCC(C)Oc1nc2c(n1C)c(=O)n(c(=O)n2C)C
Chemical ID:
4953459
Name [?]:
1,3,7-trimethyl-8-sec-butoxy-purine-2,6-dione
SMILES [?]:
CCC(C)Oc1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChi [?]:
InChI=1/C12H18N4O3/c1-6-7(2)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:1,4,11,18,19,2,3,9,8,12,6,15,7,10,17,14,13,16,5/rA:19cCCCCOCNCCNCCONCONCC/rB:s1;s2;s3;s3;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:1
ZAP Information [?]
Total:8.84361
Area:442.999
Solvation:-2.23138
Coulombic:-58.3124
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:1.15
LogP (Chemaxon):2.29

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