[(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate

C28H22FN3O5S2 — CID 46872722

IUPAC[(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
SMILESCSc1ncnc2c([C@]3(C#N)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)scc12
InChIInChI=1S/C28H22FN3O5S2/c1-27(29)22(36-26(34)18-11-7-4-8-12-18)20(13-35-25(33)17-9-5-3-6-10-17)37-28(27,15-30)23-21-19(14-39-23)24(38-2)32-16-31-21/h3-12,14,16,20,22H,13H2,1-2H3/t20-,22-,27-,28+/m1/s1
InChIKeyKCKITMZMGPKLIF-FJWIGMJBSA-N
MW563.63 g/mol
LogP5.34
Rot. Bonds7

About [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (PubChem CID 46872722) has the molecular formula C28H22FN3O5S2 and a molecular weight of 563.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
PubChem CID46872722
Molecular FormulaC28H22FN3O5S2
Molecular Weight563.63 g/mol
Exact Mass563.10
IUPAC Name[(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
SMILESCSc1ncnc2c([C@]3(C#N)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)scc12
InChIInChI=1S/C28H22FN3O5S2/c1-27(29)22(36-26(34)18-11-7-4-8-12-18)20(13-35-25(33)17-9-5-3-6-10-17)37-28(27,15-30)23-21-19(14-39-23)24(38-2)32-16-31-21/h3-12,14,16,20,22H,13H2,1-2H3/t20-,22-,27-,28+/m1/s1
InChIKeyKCKITMZMGPKLIF-FJWIGMJBSA-N
XLogP5.34
TPSA111.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-(4-aminothieno[3,4-b]pyridin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-b]pyridin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylsulfanylthieno[3,4-b]pyridin-7-yl)oxolan-2-yl]methyl benzoate
CID 123171735
[(2R,3S,4R)-3-benzoyloxy-4-cyano-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90448852
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane
CID 161333695
[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
CID 123457297
[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-methoxy-4-methyl-5-(4-oxo-3H-thieno[3,4-b]pyridin-7-yl)oxolan-2-yl]methyl benzoate;7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-methoxy-3-methyloxolan-2-yl]-3H-thieno[3,4-b]pyridin-4-one
CID 123235273
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 166530967
[(2R,3R,4R,5S)-5-(4-amino-6,7-dihydroimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 170057670
[(2R,3R,4R)-3,5-dibenzoyloxy-5-bromo-4-(18F)fluoro-4-hydroxyoxolan-2-yl]methyl benzoate
CID 175732918
CID 89096982
CID 89096982
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate (CID 46872722) is [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is CSc1ncnc2c([C@]3(C#N)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)scc12.
What is the InChIKey of [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is KCKITMZMGPKLIF-FJWIGMJBSA-N. The full InChI is InChI=1S/C28H22FN3O5S2/c1-27(29)22(36-26(34)18-11-7-4-8-12-18)20(13-35-25(33)17-9-5-3-6-10-17)37-28(27,15-30)23-21-19(14-39-23)24(38-2)32-16-31-21/h3-12,14,16,20,22H,13H2,1-2H3/t20-,22-,27-,28+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 563.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylsulfanylthieno[3,4-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 46872722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).