Chemical ID: 6741652

c1ccc(cc1)Cn2cnc(c-3nc(nc23)SCC(=O)[O-])N
Chemical ID:
6741652
Name [?]:
2-(6-amino-3-benzyl-purin-8-yl)sulfanylacetate
SMILES [?]:
c1ccc(cc1)Cn2cnc(c-3nc(nc23)SCC(=O)[O-])N
InChi [?]:
InChI=1/C14H13N5O2S/c15-12-11-13(18-14(17-11)22-7-10(20)21)19(8-16-12)6-9-4-2-1-3-5-9/h1-5,8H,6-7,15H2,(H,20,21)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,18,9,4,19,12,11,16,14,22,10,13,15,8,20,21,17/E:(2,3)(4,5)(20,21)/rA:22nCCCCCCCNCNCCNCNCSCCOO-N/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s12;d13;s14;s8s12d15;s14;s17;s18;d19;s19;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12N5O2S-
All Atoms:34
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:-31.3412
Area:506.32
Solvation:-43.9992
Coulombic:-42.5116
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:314.344
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:0.43
LogP (Chemaxon):0.75

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Descriptor Annotations

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