CH1

3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE

Created:2002-10-24
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count5
Bond Count45
Aromatic Bond Count0
2D diagram of CH1

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Chemical Component Summary

Name3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
Systematic Name (OpenEye OEToolkits)[(2S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
FormulaC9 H16 N3 O13 P3
Molecular Weight467.157
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2
SMILESCACTVS3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]2O
SMILESOpenEye OEToolkits1.5.0C1C(OC(C1O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O
Canonical SMILESOpenEye OEToolkits1.5.0 C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyInChI1.03 CHKFLBOLYREYDO-SHYZEUOFSA-N

Related Resource References

Resource NameReference
PubChem 153054
ChEMBL CHEMBL480328