ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate

C25H35N6O7P — CID 123569930

About ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate

ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate (PubChem CID 123569930) has the molecular formula C25H35N6O7P and a molecular weight of 562.56 g/mol. Its IUPAC name is ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate.

Molecular Properties

• Compound Name: ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate
• PubChem CID: 123569930
• Molecular Formula: C25H35N6O7P
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.23
• IUPAC Name: ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate
• SMILES: CCOC(=O)c1ccc(OP(=O)(COC(C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OC(C)C)cc1
• InChI: InChI=1S/C25H35N6O7P/c1-7-35-23(32)18-8-10-19(11-9-18)38-39(34,30-25(5,6)24(33)37-16(2)3)15-36-17(4)12-31-14-29-20-21(26)27-13-28-22(20)31/h8-11,13-14,16-17H,7,12,15H2,1-6H3,(H,30,34)(H2,26,27,28)
• InChIKey: MOPQKYLNBRHFBY-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 169.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate?

The IUPAC name of ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate (CID 123569930) is ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate.

What is the SMILES notation for ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate?

The canonical SMILES for ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate is CCOC(=O)c1ccc(OP(=O)(COC(C)Cn2cnc3c(N)ncnc32)NC(C)(C)C(=O)OC(C)C)cc1.

What is the InChIKey of ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate?

The InChIKey is MOPQKYLNBRHFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N6O7P/c1-7-35-23(32)18-8-10-19(11-9-18)38-39(34,30-25(5,6)24(33)37-16(2)3)15-36-17(4)12-31-14-29-20-21(26)27-13-28-22(20)31/h8-11,13-14,16-17H,7,12,15H2,1-6H3,(H,30,34)(H2,26,27,28).

What are the key properties of ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate?

ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate has a molecular weight of 562.56 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxybenzoate is sourced from PubChem (CID 123569930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).