[(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate

C27H25N5O8 — CID 51041267

About [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 51041267) has the molecular formula C27H25N5O8 and a molecular weight of 547.52 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 51041267
• Molecular Formula: C27H25N5O8
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.17
• IUPAC Name: [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cnnn3-c3ccc(Oc4ccccc4)cc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H25N5O8/c1-16(33)37-15-24-23(38-17(2)34)12-25(40-24)31-14-21(26(35)29-27(31)36)22-13-28-30-32(22)18-8-10-20(11-9-18)39-19-6-4-3-5-7-19/h3-11,13-14,23-25H,12,15H2,1-2H3,(H,29,35,36)/t23-,24+,25+/m0/s1
• InChIKey: UBICPOXMBWBJHJ-ISJGIBHGSA-N
• XLogP: 2.36
• TPSA: 156.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 51041267) is [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cc(-c3cnnn3-c3ccc(Oc4ccccc4)cc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is UBICPOXMBWBJHJ-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H25N5O8/c1-16(33)37-15-24-23(38-17(2)34)12-25(40-24)31-14-21(26(35)29-27(31)36)22-13-28-30-32(22)18-8-10-20(11-9-18)39-19-6-4-3-5-7-19/h3-11,13-14,23-25H,12,15H2,1-2H3,(H,29,35,36)/t23-,24+,25+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate?

[(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 547.52 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-acetyloxy-5-[2,4-dioxo-5-[3-(4-phenoxyphenyl)triazol-4-yl]pyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 51041267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).