VC6

4-amino-1-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one

Created: 2018-03-26
Last modified:  2018-06-20

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count47
Aromatic Bond Count0
2D diagram of VC6
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-amino-1-{5-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-deoxy-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one
Systematic Name (OpenEye OEToolkits)[(~{S})-[[[(2~{S},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-chloranyl-fluoranyl-methyl]phosphonic acid
FormulaC10 H16 Cl F N3 O12 P3
Molecular Weight517.62
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(Cl)(P(O)(O)=O)F)=O
SMILESCACTVS3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[C](F)(Cl)[P](O)(O)=O)O2
SMILESOpenEye OEToolkits2.0.6C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(F)(P(=O)(O)O)Cl)O)O
Canonical SMILESCACTVS3.385 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2
Canonical SMILESOpenEye OEToolkits2.0.6 C1[C@@H]([C@@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)([C@](F)(P(=O)(O)O)Cl)O)O
InChIInChI1.03 InChI=1S/C10H16ClFN3O12P3/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)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,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t5-,6-,8+,10+/m0/s1
InChIKeyInChI1.03 KEKPFSDJAHISFV-VBOXYBSHSA-N

Related Resource References

Resource NameReference
PubChem 134163700