[3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

C22H25BrN6O8 — CID 22088425

About [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate

[3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (PubChem CID 22088425) has the molecular formula C22H25BrN6O8 and a molecular weight of 581.38 g/mol. Its IUPAC name is [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 22088425
• Molecular Formula: C22H25BrN6O8
• Molecular Weight: 581.38 g/mol
• Exact Mass: 580.09
• IUPAC Name: [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(n2cc(Br)c(Nc3c(O)cccc3COCCN=[N+]=[N-])nc2=O)CC1OC(C)=O
• InChI: InChI=1S/C22H25BrN6O8/c1-12(30)35-11-18-17(36-13(2)31)8-19(37-18)29-9-15(23)21(27-22(29)33)26-20-14(4-3-5-16(20)32)10-34-7-6-25-28-24/h3-5,9,17-19,32H,6-8,10-11H2,1-2H3,(H,26,27,33)
• InChIKey: KRNPUXSLQHFBCM-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 186.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.38
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate (CID 22088425) is [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cc(Br)c(Nc3c(O)cccc3COCCN=[N+]=[N-])nc2=O)CC1OC(C)=O.

What is the InChIKey of [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

The InChIKey is KRNPUXSLQHFBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O8/c1-12(30)35-11-18-17(36-13(2)31)8-19(37-18)29-9-15(23)21(27-22(29)33)26-20-14(4-3-5-16(20)32)10-34-7-6-25-28-24/h3-5,9,17-19,32H,6-8,10-11H2,1-2H3,(H,26,27,33).

What are the key properties of [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate?

[3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate has a molecular weight of 581.38 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 22088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).