Chemical ID: 6424080

CC1(OC2C(OC(C2O1)n3cnc4c3ncnc4O)COC(=O)c5ccccc5)C
Chemical ID:
6424080
Name [?]:
[4-(6-hydroxypurin-9-yl)-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methyl benzoate
SMILES [?]:
CC1(OC2C(OC(C2O1)n3cnc4c3ncnc4O)COC(=O)c5ccccc5)C
InChi [?]:
InChI=1/C20H20N4O6/c1-20(2)29-14-12(8-27-19(26)11-6-4-3-5-7-11)28-18(15(14)30-20)24-10-23-13-16(24)21-9-22-17(13)25/h3-7,9-10,12,14-15,18H,8H2,1-2H3,(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,30,27,26,28,25,29,20,16,11,24,5,13,4,8,14,18,7,22,2,15,17,12,10,19,23,21,6,3,9/E:(1,2)(4,5)(6,7)/rA:30cCCOCCOCCONCNCCNCNCOCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s4s7;s2s8;s7;s10;d11;s12;s10s13;d14;s15;d16;d13s17;s18;s5;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4O6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:4
ZAP Information [?]
Total:9.83589
Area:626.979
Solvation:-5.83858
Coulombic:-87.6116
Bond Count [?]
All:34
Single:26
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:412.396
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.43
LogP (Chemaxon):2.62

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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