6CF

2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine

Created: 2011-04-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count3
Bond Count47
Aromatic Bond Count0
2D diagram of 6CF
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Chemical Component Summary

Name2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine
Systematic Name (OpenEye OEToolkits)[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[bis(fluoranyl)-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
FormulaC10 H16 F2 N3 O12 P3
Molecular Weight501.165
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
SMILESCACTVS3.370NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2
SMILESOpenEye OEToolkits1.7.2C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(O)O)O)O
Canonical SMILESCACTVS3.370 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2
Canonical SMILESOpenEye OEToolkits1.7.2 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@](=O)(C(F)(F)[P@](=O)(O)OP(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C10H16F2N3O12P3/c11-10(12,29(20,21)27-30(22,23)24)28(18,19)25-4-6-5(16)3-8(26-6)15-2-1-7(13)14-9(15)17/h1-2,5-6,8,16H,3-4H2,(H,18,19)(H,20,21)(H2,13,14,17)(H2,22,23,24)/t5-,6+,8+/m0/s1
InChIKeyInChI1.03 NCCTXZHZERSHKT-SHYZEUOFSA-N

Related Resource References

Resource NameReference
PubChem 42632220