[1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate

C36H50N8O11P2 — CID 136505389

About [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate

[1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate (PubChem CID 136505389) has the molecular formula C36H50N8O11P2 and a molecular weight of 832.79 g/mol. Its IUPAC name is [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate.

Molecular Properties

• Compound Name: [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate
• PubChem CID: 136505389
• Molecular Formula: C36H50N8O11P2
• Molecular Weight: 832.79 g/mol
• Exact Mass: 832.31
• IUPAC Name: [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate
• SMILES: CCCCNC(=O)c1ccc(NCc2cnc3nc(Nc4ccccc4C(=O)NCC(COP(=O)(OCC)OCC)OP(=O)(OCC)OCC)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C36H50N8O11P2/c1-6-11-20-37-33(45)25-16-18-26(19-17-25)38-21-27-22-39-32-31(41-27)35(47)44-36(43-32)42-30-15-13-12-14-29(30)34(46)40-23-28(55-57(49,52-9-4)53-10-5)24-54-56(48,50-7-2)51-8-3/h12-19,22,28,38H,6-11,20-21,23-24H2,1-5H3,(H,37,45)(H,40,46)(H2,39,42,43,44,47)
• InChIKey: HEECXEHFANDDHT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 243.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.79
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate?

The IUPAC name of [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate (CID 136505389) is [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate.

What is the SMILES notation for [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate?

The canonical SMILES for [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate is CCCCNC(=O)c1ccc(NCc2cnc3nc(Nc4ccccc4C(=O)NCC(COP(=O)(OCC)OCC)OP(=O)(OCC)OCC)[nH]c(=O)c3n2)cc1.

What is the InChIKey of [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate?

The InChIKey is HEECXEHFANDDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O11P2/c1-6-11-20-37-33(45)25-16-18-26(19-17-25)38-21-27-22-39-32-31(41-27)35(47)44-36(43-32)42-30-15-13-12-14-29(30)34(46)40-23-28(55-57(49,52-9-4)53-10-5)24-54-56(48,50-7-2)51-8-3/h12-19,22,28,38H,6-11,20-21,23-24H2,1-5H3,(H,37,45)(H,40,46)(H2,39,42,43,44,47).

What are the key properties of [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate?

[1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate has a molecular weight of 832.79 g/mol, XLogP of 6.09, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[[6-[[4-(butylcarbamoyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]amino]benzoyl]amino]-3-diethoxyphosphoryloxypropan-2-yl] diethyl phosphate is sourced from PubChem (CID 136505389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).