[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

C18H25N3O9 — CID 98688240

About [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (PubChem CID 98688240) has the molecular formula C18H25N3O9 and a molecular weight of 427.41 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 98688240
• Molecular Formula: C18H25N3O9
• Molecular Weight: 427.41 g/mol
• Exact Mass: 427.16
• IUPAC Name: [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
• SMILES: CCCCn1c(=O)cnn([C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1=O
• InChI: InChI=1S/C18H25N3O9/c1-5-6-7-20-14(25)8-19-21(18(20)26)17-16(29-12(4)24)15(28-11(3)23)13(30-17)9-27-10(2)22/h8,13,15-17H,5-7,9H2,1-4H3/t13-,15+,16+,17+/m1/s1
• InChIKey: QLBKGAOOIWBWNX-IWCQGFGOSA-N
• XLogP: -0.47
• TPSA: 145.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.41
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	0
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 [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate (CID 98688240) is [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is CCCCn1c(=O)cnn([C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1=O.

What is the InChIKey of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?

The InChIKey is QLBKGAOOIWBWNX-IWCQGFGOSA-N. The full InChI is InChI=1S/C18H25N3O9/c1-5-6-7-20-14(25)8-19-21(18(20)26)17-16(29-12(4)24)15(28-11(3)23)13(30-17)9-27-10(2)22/h8,13,15-17H,5-7,9H2,1-4H3/t13-,15+,16+,17+/m1/s1.

What are the key properties of [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate?

[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate has a molecular weight of 427.41 g/mol, XLogP of -0.47, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 98688240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).