Chemical ID: 6741653

c1ccc(cc1)C[NH+]2C=NC(=C3C2=NC(=N3)SCC(=O)[O-])N
Chemical ID:
6741653
Name [?]:
2-(6-amino-3-benzyl-purin-8-yl)sulfanylacetate
SMILES [?]:
c1ccc(cc1)C[NH+]2C=NC(=C3C2=NC(=N3)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)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,18,9,4,19,12,11,13,15,22,10,16,14,8,20,21,17/E:(2,3)(4,5)(20,21)/rA:22cCCCCCCCN+CNCCCNCNSCCOO-N/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s8s12;d13;s14;s12d15;s15;s17;s18;d19;s19;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H13N5O2S
All Atoms:35
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:-42.4667
Area:507.337
Solvation:-55.1501
Coulombic:-16.1022
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:315.352
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:0.43
LogP (Chemaxon):None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue