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- ChemComp-GTF: 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: GTF
NameName: 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)
Synonyms: Gemcitabine-TRIPHOSPHATE

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Chemical information

Composition
Formula: C9H14F2N3O13P3 / Number of atoms: 44 / Formula weight: 503.138 / Formal charge: 0
Others

6dw5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GTF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DW5
History
Create componentApr 12, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 27, 2018
Modify synonymsJun 5, 2020
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 12.01FC2(F)C(N1C(=O)N=C(N)C=C1)OC(C2O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)C2(F)F
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(F)F

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C2(F)F
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)(F)F

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InChI

InChI 1.03InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

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InChIKey

InChI 1.03YMOXEIOKAJSRQX-QPPQHZFASA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 2.0.6[[(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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