2GW

5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate

Created: 2012-01-04
Last modified:  2013-01-18

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count9
Bond Count73
Aromatic Bond Count6
2D diagram of 2GW
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Chemical Component Summary

Name5-phenyl-uridine-5'-alpha-d-galactosyl-diphosphate
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)-5-phenyl-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
FormulaC21 H28 N2 O17 P2
Molecular Weight642.398
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2C(c1ccccc1)=CN(C(=O)N2)C3OC(C(O)C3O)COP(=O)(OP(=O)(OC4OC(C(O)C(O)C4O)CO)O)O
SMILESCACTVS3.370OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4ccccc4)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O
Canonical SMILESCACTVS3.370 OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4ccccc4)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChIInChI1.03 InChI=1S/C21H28N2O17P2/c24-7-11-13(25)15(27)17(29)20(38-11)39-42(34,35)40-41(32,33)36-8-12-14(26)16(28)19(37-12)23-6-10(18(30)22-21(23)31)9-4-2-1-3-5-9/h1-6,11-17,19-20,24-29H,7-8H2,(H,32,33)(H,34,35)(H,22,30,31)/t11-,12-,13+,14-,15+,16-,17-,19-,20-/m1/s1
InChIKeyInChI1.03 MBQWFWCBPKCMTC-ATMROTIPSA-N

Related Resource References

Resource NameReference
PubChem 70680556
ChEMBL CHEMBL2070375