ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate

C21H29N6O6P — CID 137014103

About ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate

ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate (PubChem CID 137014103) has the molecular formula C21H29N6O6P and a molecular weight of 492.47 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate
• PubChem CID: 137014103
• Molecular Formula: C21H29N6O6P
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.19
• IUPAC Name: ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1
• InChI: InChI=1S/C21H29N6O6P/c1-4-32-20(29)15(3)26-34(30,33-11-16-7-5-14(2)6-8-16)13-31-10-9-27-12-23-17-18(27)24-21(22)25-19(17)28/h5-8,12,15H,4,9-11,13H2,1-3H3,(H,26,30)(H3,22,24,25,28)/t15-,34?/m1/s1
• InChIKey: PDKXVGUPJHEUHV-FMGWZVQMSA-N
• XLogP: 1.94
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate (CID 137014103) is ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.

What is the InChIKey of ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate?

The InChIKey is PDKXVGUPJHEUHV-FMGWZVQMSA-N. The full InChI is InChI=1S/C21H29N6O6P/c1-4-32-20(29)15(3)26-34(30,33-11-16-7-5-14(2)6-8-16)13-31-10-9-27-12-23-17-18(27)24-21(22)25-19(17)28/h5-8,12,15H,4,9-11,13H2,1-3H3,(H,26,30)(H3,22,24,25,28)/t15-,34?/m1/s1.

What are the key properties of ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate?

ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate has a molecular weight of 492.47 g/mol, XLogP of 1.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 137014103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).