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

C22H25BrN6O8 — CID 22088425

IUPAC[3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(Br)c(Nc3c(O)cccc3COCCN=[N+]=[N-])nc2=O)CC1OC(C)=O
InChIInChI=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)
InChIKeyKRNPUXSLQHFBCM-UHFFFAOYSA-N
MW581.38 g/mol
LogP3.06
Rot. Bonds11

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 CID22088425
Molecular FormulaC22H25BrN6O8
Molecular Weight581.38 g/mol
Exact Mass580.09
IUPAC Name[3-acetyloxy-5-[4-[2-(2-azidoethoxymethyl)-6-hydroxyanilino]-5-bromo-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(Br)c(Nc3c(O)cccc3COCCN=[N+]=[N-])nc2=O)CC1OC(C)=O
InChIInChI=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)
InChIKeyKRNPUXSLQHFBCM-UHFFFAOYSA-N
XLogP3.06
TPSA186.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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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).