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- ChemComp-UNP: 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phos... -

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Basic information

EntryDatabase: PDB chemical components / ID: UNP
NameName: 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine

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Chemical information

Composition
Formula: C9H16N3O14P3 / Number of atoms: 45 / Formula weight: 483.156 / Formal charge: 0
Others

3diu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UNP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DIU
History
Create componentJun 30, 2008
Modify descriptorJun 4, 2011
Initial releaseJul 17, 2013
External linksUniChem / ChemSpider / PubChem / ZINC / 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)NP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(NP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-29(22,23)26-28(20,21)11-27(17,18)19/h1-2,4,6-8,14-15H,3H2,(H,22,23)(H,10,13,16)(H4,11,17,18,19,20,21)/t4-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03MCBVWUSULWKVON-XVFCMESISA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine
OpenEye OEToolkits 1.5.0[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

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