AS

2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where AS is found as a standalone ligand23 entries where AS is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	3
Bond Count	38
Aromatic Bond Count	10

2D diagram of AS

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Chemical Component Summary
Name	2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
Formula	C₁₀ H₁₄ N₅ O₅ P S
Molecular Weight	347.287
Type	DNA LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=S)O3
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=S)(O)O)O)N
InChI	InChI	1.03	InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,7+/m0/s1
InChIKey	InChI	1.03	ULJYSQHUKIZEGB-RRKCRQDMSA-N

Related Resource References

Resource Name	Reference
PubChem	10405378

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