Structural Complex
Chemical ID: DUX
IUPAC Name: 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccn([C@H]2CC[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChI: InChI=1S/C28H26N2O4/c31-25-18-19-30(27(32)29-25)26-17-16-24(34-26)20-33-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18-19,24,26H,16-17,20H2,(H,29,31,32)/t24-,26+/m0/s1
InChI Key: XLZWZKQCXGAFRX-AZGAKELHSA-N
Physiochemical Descriptor:
Formula: C28 H25 F N2 O4
Molecular weight: 472.508
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 10.04 2',3'-dideoxy-3'-fluoro-5'-O-trityluridine
OpenEye OEToolkits 1.5.0 1-[(2R,4S,5R)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(F)C2)COC(c3ccccc3)(c4ccccc4)c5ccccc5
SMILES_CANONICAL CACTVS 3.341 F[C@H]1C[C@@H](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O
SMILES CACTVS 3.341 F[CH]1C[CH](O[CH]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)F
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(O4)N5C=CC(=O)NC5=O)F
InChI InChI 1.03 InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1
InChIKey InChI 1.03 GJNIPWYJQUGERM-BFLUCZKCSA-N
Chemical Database Mapping
Database Reference ID
DrugBank DB04685
PubChem 4369390
ZINC ZINC000012504465
SureChEMBL SCHEMBL3571173
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