FDV

5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine

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

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count4
Bond Count52
Aromatic Bond Count0
2D diagram of FDV
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Chemical Component Summary

Name5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]thymidine
Systematic Name (OpenEye OEToolkits)[(1~{S})-1-[[[(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]ethyl]phosphonic acid
FormulaC12 H21 N2 O13 P3
Molecular Weight494.222
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)C)=O
SMILESCACTVS3.385C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)NC2=O
SMILESOpenEye OEToolkits2.0.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(C)P(=O)(O)O)O)O
Canonical SMILESCACTVS3.385 C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=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@@H](C)P(=O)(O)O)O)O
InChIInChI1.03 InChI=1S/C12H21N2O13P3/c1-6-4-14(12(17)13-11(6)16)10-3-8(15)9(26-10)5-25-30(23,24)27-29(21,22)7(2)28(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t7-,8-,9+,10+/m0/s1
InChIKeyInChI1.03 UWVKVMOYWXUGRK-AXTSPUMRSA-N

Related Resource References

Resource NameReference
PubChem 134163692