ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate

C21H28FN6O7P — CID 137014012

About ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate

ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate (PubChem CID 137014012) has the molecular formula C21H28FN6O7P and a molecular weight of 526.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
• PubChem CID: 137014012
• Molecular Formula: C21H28FN6O7P
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.17
• IUPAC Name: ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1
• InChI: InChI=1S/C21H28FN6O7P/c1-4-34-20(30)13(2)27-36(31,35-10-14-5-6-16(32-3)15(22)9-14)12-33-8-7-28-11-24-17-18(28)25-21(23)26-19(17)29/h5-6,9,11,13H,4,7-8,10,12H2,1-3H3,(H,27,31)(H3,23,25,26,29)/t13-,36?/m0/s1
• InChIKey: KODSKBWRXLHDJB-JWFSFFBCSA-N
• XLogP: 1.77
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
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 ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate (CID 137014012) is ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(OC)c(F)c1.

What is the InChIKey of ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate?

The InChIKey is KODSKBWRXLHDJB-JWFSFFBCSA-N. The full InChI is InChI=1S/C21H28FN6O7P/c1-4-34-20(30)13(2)27-36(31,35-10-14-5-6-16(32-3)15(22)9-14)12-33-8-7-28-11-24-17-18(28)25-21(23)26-19(17)29/h5-6,9,11,13H,4,7-8,10,12H2,1-3H3,(H,27,31)(H3,23,25,26,29)/t13-,36?/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate has a molecular weight of 526.46 g/mol, XLogP of 1.77, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 137014012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).