2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate

C21H29N6O8P — CID 123453355

About 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate

2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate (PubChem CID 123453355) has the molecular formula C21H29N6O8P and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate
• PubChem CID: 123453355
• Molecular Formula: C21H29N6O8P
• Molecular Weight: 524.47 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate
• SMILES: COCC(COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)cc1)OC
• InChI: InChI=1S/C21H29N6O8P/c1-13-24-18(22)17-19(25-13)27(21(29)26-17)10-14-4-6-15(7-5-14)20(28)23-8-9-34-36(30,31)35-12-16(33-3)11-32-2/h4-7,16H,8-12H2,1-3H3,(H,23,28)(H,26,29)(H,30,31)(H2,22,24,25)
• InChIKey: DKJGJAREBOXKDH-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 192.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	0.58
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-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate?

The IUPAC name of 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate (CID 123453355) is 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate.

What is the SMILES notation for 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate?

The canonical SMILES for 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate is COCC(COP(=O)(O)OCCNC(=O)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)cc1)OC.

What is the InChIKey of 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate?

The InChIKey is DKJGJAREBOXKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N6O8P/c1-13-24-18(22)17-19(25-13)27(21(29)26-17)10-14-4-6-15(7-5-14)20(28)23-8-9-34-36(30,31)35-12-16(33-3)11-32-2/h4-7,16H,8-12H2,1-3H3,(H,23,28)(H,26,29)(H,30,31)(H2,22,24,25).

What are the key properties of 2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate?

2-[[4-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate has a molecular weight of 524.47 g/mol, XLogP of 0.58, 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-methyl-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethyl 2,3-dimethoxypropyl hydrogen phosphate is sourced from PubChem (CID 123453355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).