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- ChemComp-AGS: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER -

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EntryDatabase: PDB chemical components / ID: AGS

Yorodumi
NameName: phosphothiophosphoric acid-adenylate ester
Synonym: ATP-GAMMA-S; ADENOSINE 5'-(3-THIOTRIPHOSPHATE); ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE); ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
Type: NON-POLYMER (HETAIN)
Composition
Formula: C10H16N5O12P3S / Number of atoms: 47 / Formula weight: 523.247 / Formal charge: 0
CommentATP-gamma-S (energy-carrying molecule analogue) *YM
DateCreate component: Jul 8, 1999 / Modify descriptor: Jun 4, 2011 / Other modification: Feb 3, 2012 / Other modification: Feb 4, 2013
External linksTOXNET,NIH / PubChem

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Structure visualization

Structure viewerMolecule:
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Details

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SMILES

ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03NLTUCYMLOPLUHL-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
OpenEye OEToolkits 1.7.6[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] bis(oxidanyl)phosphinothioyl hydrogen phosphate

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