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- ChemComp-AT4: 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: AT4
NameName: 5'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]adenosine
Synonyms: ADENOSINE 5'-O-(2-THIODIPHOSPHATE)

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Chemical information

Composition
Formula: C10H15N5O9P2S / Number of atoms: 42 / Formula weight: 443.267 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AT4 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 23, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(O)(S)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(S)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)S)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(S)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)S)O)O)N

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InChI

InChI 1.03InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03HCIKUKNAJRJFOW-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-hydroxy(thiophosphonooxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-sulfanyl-phosphinic acid

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