[(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

C42H40F2N2O12S2 — CID 123235273

About [(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

[(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 (PubChem CID 123235273) has the molecular formula C42H40F2N2O12S2 and a molecular weight of 866.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 123235273
• Molecular Formula: C42H40F2N2O12S2
• Molecular Weight: 866.91 g/mol
• Exact Mass: 866.20
• IUPAC Name: [(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
• SMILES: CO[C@@]1(c2scc3c2N=CCC3=O)O[C@H](CO)[C@@H](O)[C@@]1(C)F.CO[C@@]1(c2scc3c2N=CCC3=O)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F
• InChI: InChI=1S/C28H24FNO7S.C14H16FNO5S/c1-27(29)23(36-26(33)18-11-7-4-8-12-18)21(15-35-25(32)17-9-5-3-6-10-17)37-28(27,34-2)24-22-19(16-38-24)20(31)13-14-30-22;1-13(15)11(19)9(5-17)21-14(13,20-2)12-10-7(6-22-12)8(18)3-4-16-10/h3-12,14,16,21,23H,13,15H2,1-2H3;4,6,9,11,17,19H,3,5H2,1-2H3/t21-,23-,27-,28+;9-,11-,13-,14+/m11/s1
• InChIKey: FOAZMORCOVCHGK-LFCCIARASA-N
• XLogP: 6.36
• TPSA: 188.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.91
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CO[C@@]1(c2scc3c2N=CCC3=O)O[C@H](CO)[C@@H](O)[C@@]1(C)F.CO[C@@]1(c2scc3c2N=CCC3=O)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@]1(C)F.

What is the InChIKey of [(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?

The InChIKey is FOAZMORCOVCHGK-LFCCIARASA-N. The full InChI is InChI=1S/C28H24FNO7S.C14H16FNO5S/c1-27(29)23(36-26(33)18-11-7-4-8-12-18)21(15-35-25(32)17-9-5-3-6-10-17)37-28(27,34-2)24-22-19(16-38-24)20(31)13-14-30-22;1-13(15)11(19)9(5-17)21-14(13,20-2)12-10-7(6-22-12)8(18)3-4-16-10/h3-12,14,16,21,23H,13,15H2,1-2H3;4,6,9,11,17,19H,3,5H2,1-2H3/t21-,23-,27-,28+;9-,11-,13-,14+/m11/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 866.91 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 123235273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).