[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate

C23H31N3O11 — CID 101083864

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate (PubChem CID 101083864) has the molecular formula C23H31N3O11 and a molecular weight of 525.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate
• PubChem CID: 101083864
• Molecular Formula: C23H31N3O11
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.20
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(N3CCCCC3)cc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H31N3O11/c1-12(27)33-11-16-19(34-13(2)28)20(35-14(3)29)21(36-15(4)30)22(37-16)26-18(10-17(31)24-23(26)32)25-8-6-5-7-9-25/h10,16,19-22H,5-9,11H2,1-4H3,(H,24,31,32)/t16-,19-,20+,21-,22-/m1/s1
• InChIKey: FSWQBBJLJGOZFU-RECXWPGBSA-N
• XLogP: -0.22
• TPSA: 172.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate (CID 101083864) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(N3CCCCC3)cc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

The InChIKey is FSWQBBJLJGOZFU-RECXWPGBSA-N. The full InChI is InChI=1S/C23H31N3O11/c1-12(27)33-11-16-19(34-13(2)28)20(35-14(3)29)21(36-15(4)30)22(37-16)26-18(10-17(31)24-23(26)32)25-8-6-5-7-9-25/h10,16,19-22H,5-9,11H2,1-4H3,(H,24,31,32)/t16-,19-,20+,21-,22-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 525.51 g/mol, XLogP of -0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-6-piperidin-1-ylpyrimidin-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101083864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).