Chemical ID: 4360148

Cn1c2c(nc1Oc3ccc4c(c3)OCO4)n(c(=O)n(c2=O)C)C
Chemical ID:
4360148
Name [?]:
8-benzo[1,3]dioxol-5-yloxy-1,3,7-trimethyl-purine-2,6-dione
SMILES [?]:
Cn1c2c(nc1Oc3ccc4c(c3)OCO4)n(c(=O)n(c2=O)C)C
InChi [?]:
InChI=1/C15H14N4O5/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)24-8-4-5-9-10(6-8)23-7-22-9/h4-6H,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,23,9,10,13,15,8,11,12,3,4,21,6,18,5,2,17,20,22,19,16,14,7/rA:24nCNCCNCOCCCCCCOCONCONCOCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11s15;s4;s17;d18;s18;s3s20;d21;s20;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H14N4O5
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:8.54669
Area:491.892
Solvation:-3.75062
Coulombic:-73.4652
Bond Count [?]
All:27
Single:20
Double:7
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:330.296
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.24
LogP (Chemaxon):2.43

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Experimental Annotations

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Descriptor Annotations

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