0G4

[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid

Created: 2012-01-06
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count2
Bond Count43
Aromatic Bond Count0
2D diagram of 0G4
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Chemical Component Summary

Name[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid
SynonymsdCTP analog
Systematic Name (OpenEye OEToolkits)[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
FormulaC8 H14 F N4 O11 P3 S
Molecular Weight486.202
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.370NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
SMILESOpenEye OEToolkits1.7.6C1C(OC(S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=C(C(=NC2=O)N)F
Canonical SMILESCACTVS3.370 NC1=NC(=O)N(C=C1F)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
Canonical SMILESOpenEye OEToolkits1.7.6 C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=C(C(=NC2=O)N)F
InChIInChI1.03 InChI=1S/C8H14FN4O11P3S/c9-4-1-13(8(14)11-7(4)10)5-3-28-6(23-5)2-22-27(20,21)24-26(18,19)12-25(15,16)17/h1,5-6H,2-3H2,(H,20,21)(H2,10,11,14)(H4,12,15,16,17,18,19)/t5-,6+/m0/s1
InChIKeyInChI1.03 LBSQECIRXSOKHJ-NTSWFWBYSA-N

Related Resource References

Resource NameReference
PubChem 77003904