[(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C24H34FN3O10 — CID 177260992

About [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 177260992) has the molecular formula C24H34FN3O10 and a molecular weight of 543.55 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 177260992
• Molecular Formula: C24H34FN3O10
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: CCOC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1
• InChI: InChI=1S/C24H34FN3O10/c1-8-34-23(33)27-15-9-10-28(22(32)26-15)18-16(36-20(30)13(4)5)17(37-21(31)14(6)7)24(25,38-18)11-35-19(29)12(2)3/h9-10,12-14,16-18H,8,11H2,1-7H3,(H,26,27,32,33)/t16-,17+,18-,24-/m1/s1
• InChIKey: WASUKOIMMSRRCO-NDBKNAECSA-N
• XLogP: 2.34
• TPSA: 161.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 177260992) is [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CCOC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is WASUKOIMMSRRCO-NDBKNAECSA-N. The full InChI is InChI=1S/C24H34FN3O10/c1-8-34-23(33)27-15-9-10-28(22(32)26-15)18-16(36-20(30)13(4)5)17(37-21(31)14(6)7)24(25,38-18)11-35-19(29)12(2)3/h9-10,12-14,16-18H,8,11H2,1-7H3,(H,26,27,32,33)/t16-,17+,18-,24-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 543.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-fluoro-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 177260992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).