methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate

C25H26F3N3O10 — CID 10929967

About methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate

methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate (PubChem CID 10929967) has the molecular formula C25H26F3N3O10 and a molecular weight of 585.49 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate
• PubChem CID: 10929967
• Molecular Formula: C25H26F3N3O10
• Molecular Weight: 585.49 g/mol
• Exact Mass: 585.16
• IUPAC Name: methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate
• SMILES: COC(=O)[C@H]([C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)N(Cc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O10/c1-12-10-31(24(37)29-20(12)34)21-19(40-14(3)33)18(39-13(2)32)17(41-21)16(22(35)38-4)30(23(36)25(26,27)28)11-15-8-6-5-7-9-15/h5-10,16-19,21H,11H2,1-4H3,(H,29,34,37)/t16-,17+,18+,19+,21+/m0/s1
• InChIKey: SPNBNPHNKFJQOT-HMPZBHLVSA-N
• XLogP: 0.74
• TPSA: 163.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate?

The IUPAC name of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate (CID 10929967) is methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate.

What is the SMILES notation for methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate?

The canonical SMILES for methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate is COC(=O)[C@H]([C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)N(Cc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate?

The InChIKey is SPNBNPHNKFJQOT-HMPZBHLVSA-N. The full InChI is InChI=1S/C25H26F3N3O10/c1-12-10-31(24(37)29-20(12)34)21-19(40-14(3)33)18(39-13(2)32)17(41-21)16(22(35)38-4)30(23(36)25(26,27)28)11-15-8-6-5-7-9-15/h5-10,16-19,21H,11H2,1-4H3,(H,29,34,37)/t16-,17+,18+,19+,21+/m0/s1.

What are the key properties of methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate?

methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate has a molecular weight of 585.49 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetate is sourced from PubChem (CID 10929967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).