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Chemical ID: 6660546
Chemical ID:
6660546
Name [?]:
[7,7-dimethyl-4-(6-sulfanylpurin-9-yl)-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methanol
SMILES [?]:
CC1(OC2C(OC(C2O1)n3cnc4c3ncnc4S)CO)C
InChi [?]:
InChI=1/C13H16N4O4S/c1-13(2)20-8-6(3-18)19-12(9(8)21-13)17-5-16-7-10(17)14-4-15-11(7)22/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,22)
InChi Info:
AuxInfo=1/1/N:1,22,20,16,11,5,13,4,8,14,18,7,2,15,17,12,10,21,6,3,9,19/E:(1,2)/rA:22cCCOCCOCCONCNCCNCNCSCOC/rB:s1;s2;s3;s4;s5;s6;s4s7;s2s8;s7;s10;d11;s12;s10s13;d14;s15;d16;d13s17;s18;s5;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N4O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.70918 |
Area: | 496.416 |
Solvation: | -5.70122 |
Coulombic: | -67.3462 |
Bond Count [?]
All: | 25 |
Single: | 21 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 324.357 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.12 |
LogP (Chemaxon): | 1.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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