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- ChemComp-UPT: 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrah... -

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Basic information

EntryDatabase: PDB chemical components / ID: UPT
NameName: 1-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C9H11N2O7PS / Number of atoms: 31 / Formula weight: 322.232 / Formal charge: 0
Others

4r09

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UPT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R09
History
Create componentOct 20, 2014
Initial releaseJan 14, 2015
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 12.01S=P1(OC2C(OC(C2O1)CO)N3C=CC(=O)NC3=O)O
CACTVS 3.385OC[CH]1O[CH]([CH]2O[P](O)(=S)O[CH]12)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C3C(C(O2)CO)OP(=S)(O3)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@@H]2O[P@](O)(=S)O[C@H]12)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)O[P@@](=S)(O3)O

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InChI

InChI 1.03InChI=1S/C9H11N2O7PS/c12-3-4-6-7(18-19(15,20)17-6)8(16-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,20)(H,10,13,14)/t4-,6-,7-,8-,19-/m1/s1

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InChIKey

InChI 1.03OIDQHQCLWHMGIL-VQAIERIMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-sulfidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.61-[(2R,3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4r09:
Crystal structure of human TLR8 in complex with ORN06S

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