(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

C₂₉H₂₈F₃N₃O₈S — CID 156625203

About (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 156625203) has the molecular formula C₂₉H₂₈F₃N₃O₈S and a molecular weight of 635.62 g/mol. Its IUPAC name is (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 156625203
• Molecular Formula: C₂₉H₂₈F₃N₃O₈S
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.15
• IUPAC Name: (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n([C@@H](C)C(=O)O)c(=O)n2C[C@H](OC1C[C@H]2CC[C@H](C1)O2)c1cc(F)ccc1OC(F)F
• InChI: InChI=1S/C29H28F3N3O8S/c1-13-22-25(36)35(14(2)27(37)38)29(39)34(26(22)44-23(13)24-33-7-8-40-24)12-21(42-18-10-16-4-5-17(11-18)41-16)19-9-15(30)3-6-20(19)43-28(31)32/h3,6-9,14,16-18,21,28H,4-5,10-12H2,1-2H3,(H,37,38)/t14-,16+,17+,21-/m0/s1
• InChIKey: LXXASGGJVZNMMW-OHKKWDFDSA-N
• XLogP: 5.04
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 156625203) is (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n([C@@H](C)C(=O)O)c(=O)n2C[C@H](OC1C[C@H]2CC[C@H](C1)O2)c1cc(F)ccc1OC(F)F.

What is the InChIKey of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The InChIKey is LXXASGGJVZNMMW-OHKKWDFDSA-N. The full InChI is InChI=1S/C29H28F3N3O8S/c1-13-22-25(36)35(14(2)27(37)38)29(39)34(26(22)44-23(13)24-33-7-8-40-24)12-21(42-18-10-16-4-5-17(11-18)41-16)19-9-15(30)3-6-20(19)43-28(31)32/h3,6-9,14,16-18,21,28H,4-5,10-12H2,1-2H3,(H,37,38)/t14-,16+,17+,21-/m0/s1.

What are the key properties of (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?

(2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 635.62 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(2R)-2-[2-(difluoromethoxy)-5-fluorophenyl]-2-[[(1R,5R)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 156625203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156625203 — identifiers, structure, computed properties (public domain)

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