Chemical ID: 5788817

CC1(OC2C(OC(C2O1)n3cnc4c3[nH]cnc4=S)CO)C
Chemical ID:
5788817
Name [?]:
9-[2-(hydroxymethyl)-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]oct-4-yl]-3H-purine-6-thione
SMILES [?]:
CC1(OC2C(OC(C2O1)n3cnc4c3[nH]cnc4=S)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;s10d13;s14;s15;d16;s13s17;d18;s5;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16N4O4S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:4
ZAP Information [?]
Total:7.01557
Area:496.981
Solvation:-5.40895
Coulombic:-71.7997
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:0.25
LogP (Chemaxon):0.94

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Descriptor Annotations

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