[4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate

C27H44N7O16P — CID 155214553

About [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate

[4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 155214553) has the molecular formula C27H44N7O16P and a molecular weight of 753.66 g/mol. Its IUPAC name is [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 155214553
• Molecular Formula: C27H44N7O16P
• Molecular Weight: 753.66 g/mol
• Exact Mass: 753.26
• IUPAC Name: [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC1C(CO)OC(n2ccc(N)nc2=O)C1OCc1cn(CCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1
• InChI: InChI=1S/C27H44N7O16P/c1-15(37)29-20-22(39)21(38)17(12-35)49-26(20)46-10-9-45-8-7-44-6-5-33-11-16(31-32-33)14-47-24-23(50-51(41,42)43-2)18(13-36)48-25(24)34-4-3-19(28)30-27(34)40/h3-4,11,17-18,20-26,35-36,38-39H,5-10,12-14H2,1-2H3,(H,29,37)(H,41,42)(H2,28,30,40)
• InChIKey: GUASBDSOXVJCEK-UHFFFAOYSA-N
• XLogP: -3.98
• TPSA: 312.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.66
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The IUPAC name of [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 155214553) is [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

What is the SMILES notation for [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The canonical SMILES for [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COP(=O)(O)OC1C(CO)OC(n2ccc(N)nc2=O)C1OCc1cn(CCOCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)nn1.

What is the InChIKey of [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

The InChIKey is GUASBDSOXVJCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N7O16P/c1-15(37)29-20-22(39)21(38)17(12-35)49-26(20)46-10-9-45-8-7-44-6-5-33-11-16(31-32-33)14-47-24-23(50-51(41,42)43-2)18(13-36)48-25(24)34-4-3-19(28)30-27(34)40/h3-4,11,17-18,20-26,35-36,38-39H,5-10,12-14H2,1-2H3,(H,29,37)(H,41,42)(H2,28,30,40).

What are the key properties of [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate?

[4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 753.66 g/mol, XLogP of -3.98, 20 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 155214553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).