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- ChemComp-25H: {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 25H
NameName: {2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid
Synonyms: 9-(2-phosphonoethoxyethyl)guanine

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Chemical information

Composition
Formula: C9H14N5O5P / Number of atoms: 34 / Formula weight: 303.212 / Formal charge: 0
Others

3ggj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 25H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GGJ
History
Create componentMar 5, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)(O)CCOCCn1c2N=C(NC(=O)c2nc1)N
CACTVS 3.341NC1=Nc2n(CCOCC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1CCOCCP(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(CCOCC[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 1.5.0c1nc2c(n1CCOCCP(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)1-2-19-3-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15)

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InChIKey

InChI 1.03KDWYBFCNTYIRFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{2-[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid
OpenEye OEToolkits 1.5.02-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-3ggj:
Human hypoxanthine-guanine phosphoribosyltransferase in complex with 9-(2-phosphonoethoxyethyl)guanine

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