2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate

C20H27N6O8P — CID 71230502

About 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate

2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate (PubChem CID 71230502) has the molecular formula C20H27N6O8P and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate
• PubChem CID: 71230502
• Molecular Formula: C20H27N6O8P
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.16
• IUPAC Name: 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate
• SMILES: CCOP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1
• InChI: InChI=1S/C20H27N6O8P/c1-3-33-35(29,30)34-9-8-22-18(27)14-6-4-13(5-7-14)12-26-17-15(23-20(26)28)16(21)24-19(25-17)32-11-10-31-2/h4-7H,3,8-12H2,1-2H3,(H,22,27)(H,23,28)(H,29,30)(H2,21,24,25)
• InChIKey: NUBXDWJGXITGCY-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 192.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate?

The IUPAC name of 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate (CID 71230502) is 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate.

What is the SMILES notation for 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate?

The canonical SMILES for 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate is CCOP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)nc32)cc1.

What is the InChIKey of 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate?

The InChIKey is NUBXDWJGXITGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N6O8P/c1-3-33-35(29,30)34-9-8-22-18(27)14-6-4-13(5-7-14)12-26-17-15(23-20(26)28)16(21)24-19(25-17)32-11-10-31-2/h4-7H,3,8-12H2,1-2H3,(H,22,27)(H,23,28)(H,29,30)(H2,21,24,25).

What are the key properties of 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate?

2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate has a molecular weight of 510.44 g/mol, XLogP of 0.66, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]ethyl ethyl hydrogen phosphate is sourced from PubChem (CID 71230502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).