SSJ

2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)

Created: 2010-09-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count3
Bond Count70
Aromatic Bond Count0
2D diagram of SSJ
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Chemical Component Summary

Name2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
Systematic Name (OpenEye OEToolkits)[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-[2-(1-hydroxy-2,2,5,5-tetramethyl-pyrrol-3-yl)ethynyl]-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
FormulaC19 H28 N3 O15 P3
Molecular Weight631.358
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#CC1=CC(N(O)C1(C)C)(C)C)=C2)CC3O
SMILESCACTVS3.370CC1(C)C=C(C#CC2=CN([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O
SMILESOpenEye OEToolkits1.7.0CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C
Canonical SMILESCACTVS3.370 CC1(C)C=C(C#CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O
Canonical SMILESOpenEye OEToolkits1.7.0 CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)C
InChIInChI1.03 InChI=1S/C19H28N3O15P3/c1-18(2)8-12(19(3,4)22(18)26)6-5-11-9-21(17(25)20-16(11)24)15-7-13(23)14(35-15)10-34-39(30,31)37-40(32,33)36-38(27,28)29/h8-9,13-15,23,26H,7,10H2,1-4H3,(H,30,31)(H,32,33)(H,20,24,25)(H2,27,28,29)/t13-,14+,15+/m0/s1
InChIKeyInChI1.03 GHJOELBEPYPBAG-RRFJBIMHSA-N

Related Resource References

Resource NameReference
PubChem 49867683