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Chemical ID: 4564700
Chemical ID:
4564700
Name [?]:
[7,7-dimethyl-4-(6-oxo-1H-purin-9-yl)-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methyl benzoate
SMILES [?]:
CC1(OC2C(OC(C2O1)n3cnc4c3nc[nH]c4=O)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;s10d13;s14;d15;s16;s13s17;d18;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: | 9.86238 |
Area: | 624.918 |
Solvation: | -5.76057 |
Coulombic: | -86.1456 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.49 |
LogP (Chemaxon): | 1.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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