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Chemical ID: 6741652
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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