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

C19H24N2O11 — CID 122597251

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

[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate (PubChem CID 122597251) has the molecular formula C19H24N2O11 and a molecular weight of 456.40 g/mol. Its IUPAC name is [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
• PubChem CID: 122597251
• Molecular Formula: C19H24N2O11
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.14
• IUPAC Name: [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C19H24N2O11/c1-8-6-21(19(27)20-17(8)26)18-16(31-12(5)25)15(30-11(4)24)14(29-10(3)23)13(32-18)7-28-9(2)22/h6,13-16,18H,7H2,1-5H3,(H,20,26,27)/t13?,14-,15?,16-,18+/m0/s1
• InChIKey: AFDRLILJDIBGJO-CLVQRLLRSA-N
• XLogP: -0.90
• TPSA: 169.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	-0.90
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 [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate (CID 122597251) is [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is AFDRLILJDIBGJO-CLVQRLLRSA-N. The full InChI is InChI=1S/C19H24N2O11/c1-8-6-21(19(27)20-17(8)26)18-16(31-12(5)25)15(30-11(4)24)14(29-10(3)23)13(32-18)7-28-9(2)22/h6,13-16,18H,7H2,1-5H3,(H,20,26,27)/t13?,14-,15?,16-,18+/m0/s1.

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

[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 456.40 g/mol, XLogP of -0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 122597251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).