VT8

5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count3
Bond Count49
Aromatic Bond Count0
2D diagram of VT8
Toggle HydrogenToggle Labels

Chemical Component Summary

Name5'-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
Systematic Name (OpenEye OEToolkits)[bis(chloranyl)-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid
FormulaC11 H17 Cl2 N2 O13 P3
Molecular Weight549.086
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N1(C=C(C(NC1=O)=O)C)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(P(O)(O)=O)(Cl)Cl)=O
SMILESCACTVS3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O
SMILESOpenEye OEToolkits2.0.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
Canonical SMILESCACTVS3.385 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O
InChIInChI1.03 InChI=1S/C11H17Cl2N2O13P3/c1-5-3-15(10(18)14-9(5)17)8-2-6(16)7(27-8)4-26-31(24,25)28-30(22,23)11(12,13)29(19,20)21/h3,6-8,16H,2,4H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t6-,7+,8+/m0/s1
InChIKeyInChI1.03 SHEBHODIZXGBLE-XLPZGREQSA-N

Related Resource References

Resource NameReference
PubChem 134163691