methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C27H42FN3O8S — CID 154944073

About methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate

methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 154944073) has the molecular formula C27H42FN3O8S and a molecular weight of 587.71 g/mol. Its IUPAC name is methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• PubChem CID: 154944073
• Molecular Formula: C27H42FN3O8S
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.27
• IUPAC Name: methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• SMILES: CCCCCCCCCCOC(=O)Nc1nc(=O)n([C@H]2CS[C@@H](C3OC(C)(C)OCC3(C)C(=O)OC)O2)cc1F
• InChI: InChI=1S/C27H42FN3O8S/c1-6-7-8-9-10-11-12-13-14-36-25(34)30-21-18(28)15-31(24(33)29-21)19-16-40-22(38-19)20-27(4,23(32)35-5)17-37-26(2,3)39-20/h15,19-20,22H,6-14,16-17H2,1-5H3,(H,29,30,33,34)/t19-,20?,22+,27?/m1/s1
• InChIKey: UCBXTQOSEXXXDK-XEVMSFHDSA-N
• XLogP: 4.99
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The IUPAC name of methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 154944073) is methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate is CCCCCCCCCCOC(=O)Nc1nc(=O)n([C@H]2CS[C@@H](C3OC(C)(C)OCC3(C)C(=O)OC)O2)cc1F.

What is the InChIKey of methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The InChIKey is UCBXTQOSEXXXDK-XEVMSFHDSA-N. The full InChI is InChI=1S/C27H42FN3O8S/c1-6-7-8-9-10-11-12-13-14-36-25(34)30-21-18(28)15-31(24(33)29-21)19-16-40-22(38-19)20-27(4,23(32)35-5)17-37-26(2,3)39-20/h15,19-20,22H,6-14,16-17H2,1-5H3,(H,29,30,33,34)/t19-,20?,22+,27?/m1/s1.

What are the key properties of methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 587.71 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,5R)-5-[4-(decoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]-2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 154944073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).