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- ChemComp-IY0: [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)fur... -

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Basic information

EntryDatabase: PDB chemical components / ID: IY0
NameName: [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C9H10N3O8P / Number of atoms: 31 / Formula weight: 319.165 / Formal charge: 0
Others

7yoq

Type: non-polymer / PDB classification: HETAIN / Three letter code: IY0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YOQ
History
Create componentAug 2, 2022
Initial releaseAug 2, 2023
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

CACTVS 3.385NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)c2c(c(c(o2)COP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)c2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)c2c(c(c(o2)COP(=O)(O)O)O)O

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InChI

InChI 1.06InChI=1S/C9H10N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)

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InChIKey

InChI 1.06KCVPKYRTVHKUFJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7yoq:
Recj2 and CMP complex from Methanocaldococcus jannaschii

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