ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate

C21H29N6O7PS — CID 145046102

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

ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate (PubChem CID 145046102) has the molecular formula C21H29N6O7PS and a molecular weight of 540.54 g/mol. Its IUPAC name is ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate
• PubChem CID: 145046102
• Molecular Formula: C21H29N6O7PS
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.16
• IUPAC Name: ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate
• SMILES: CCOC(=O)C(C)NP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C21H29N6O7PS/c1-4-33-20(29)14(2)26-35(34-11-15-5-7-16(8-6-15)36(3,30)31)13-32-10-9-27-12-23-17-18(27)24-21(22)25-19(17)28/h5-8,12,14,26H,4,9-11,13H2,1-3H3,(H3,22,24,25,28)
• InChIKey: MHZJJHLXZZKRSJ-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate?

The IUPAC name of ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate (CID 145046102) is ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate.

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

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

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

The InChIKey is MHZJJHLXZZKRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N6O7PS/c1-4-33-20(29)14(2)26-35(34-11-15-5-7-16(8-6-15)36(3,30)31)13-32-10-9-27-12-23-17-18(27)24-21(22)25-19(17)28/h5-8,12,14,26H,4,9-11,13H2,1-3H3,(H3,22,24,25,28).

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

ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate has a molecular weight of 540.54 g/mol, XLogP of 1.15, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylsulfonylphenyl)methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 145046102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).