[(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate

C29H37FN2O7S2 — CID 132535543

About [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate

[(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 132535543) has the molecular formula C29H37FN2O7S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
• PubChem CID: 132535543
• Molecular Formula: C29H37FN2O7S2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.20
• IUPAC Name: [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate
• SMILES: Cc1cn([C@@H](SC(C)(C)C)[C@@H](F)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)OS(C)(=O)=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H37FN2O7S2/c1-20-16-32(28(34)31-26(20)33)27(40-29(2,3)4)24(30)25(38-18-22-14-10-7-11-15-22)23(39-41(5,35)36)19-37-17-21-12-8-6-9-13-21/h6-16,23-25,27H,17-19H2,1-5H3,(H,31,33,34)/t23-,24-,25+,27-/m0/s1
• InChIKey: FMVZTJARQVHWRO-CLPFNFTISA-N
• XLogP: 4.36
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?

The IUPAC name of [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 132535543) is [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate.

What is the SMILES notation for [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?

The canonical SMILES for [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate is Cc1cn([C@@H](SC(C)(C)C)[C@@H](F)[C@H](OCc2ccccc2)[C@H](COCc2ccccc2)OS(C)(=O)=O)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?

The InChIKey is FMVZTJARQVHWRO-CLPFNFTISA-N. The full InChI is InChI=1S/C29H37FN2O7S2/c1-20-16-32(28(34)31-26(20)33)27(40-29(2,3)4)24(30)25(38-18-22-14-10-7-11-15-22)23(39-41(5,35)36)19-37-17-21-12-8-6-9-13-21/h6-16,23-25,27H,17-19H2,1-5H3,(H,31,33,34)/t23-,24-,25+,27-/m0/s1.

What are the key properties of [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate?

[(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 608.75 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-5-tert-butylsulfanyl-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-bis(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 132535543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).