[2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

C33H36N9O14P — CID 137090807

About [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 137090807) has the molecular formula C33H36N9O14P and a molecular weight of 813.67 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
• PubChem CID: 137090807
• Molecular Formula: C33H36N9O14P
• Molecular Weight: 813.67 g/mol
• Exact Mass: 813.21
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
• SMILES: CC(OC(=O)c1ccccc1)C(OC(CO)COP(=O)(O)OC1C(CO)OC(n2cnc3c(=O)[nH]c(N)nc32)C1OC(=O)c1ccccc1)n1cnc(N)nc1=O
• InChI: InChI=1S/C33H36N9O14P/c1-17(52-29(46)18-8-4-2-5-9-18)27(42-16-37-31(34)40-33(42)48)53-20(12-43)14-51-57(49,50)56-23-21(13-44)54-28(24(23)55-30(47)19-10-6-3-7-11-19)41-15-36-22-25(41)38-32(35)39-26(22)45/h2-11,15-17,20-21,23-24,27-28,43-44H,12-14H2,1H3,(H,49,50)(H2,34,40,48)(H3,35,38,39,45)
• InChIKey: WSRTVZPQFHNYJK-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 330.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.67
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (CID 137090807) is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.

What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is CC(OC(=O)c1ccccc1)C(OC(CO)COP(=O)(O)OC1C(CO)OC(n2cnc3c(=O)[nH]c(N)nc32)C1OC(=O)c1ccccc1)n1cnc(N)nc1=O.

What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

The InChIKey is WSRTVZPQFHNYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N9O14P/c1-17(52-29(46)18-8-4-2-5-9-18)27(42-16-37-31(34)40-33(42)48)53-20(12-43)14-51-57(49,50)56-23-21(13-44)54-28(24(23)55-30(47)19-10-6-3-7-11-19)41-15-36-22-25(41)38-32(35)39-26(22)45/h2-11,15-17,20-21,23-24,27-28,43-44H,12-14H2,1H3,(H,49,50)(H2,34,40,48)(H3,35,38,39,45).

What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 813.67 g/mol, XLogP of -0.32, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-[[2-[1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-benzoyloxypropoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 137090807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).