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

C25H27FN5O10P — CID 137014086

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate (PubChem CID 137014086) has the molecular formula C25H27FN5O10P and a molecular weight of 607.49 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate
• PubChem CID: 137014086
• Molecular Formula: C25H27FN5O10P
• Molecular Weight: 607.49 g/mol
• Exact Mass: 607.15
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate
• SMILES: COc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1
• InChI: InChI=1S/C25H27FN5O10P/c1-35-17-4-6-18(7-5-17)41-25(33)38-14-40-42(34,39-12-16-3-8-20(36-2)19(26)11-16)15-37-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32)
• InChIKey: AJHHOGOXMHXITP-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 188.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.49
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate?

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate (CID 137014086) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate.

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

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate is COc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(OC)c(F)c2)cc1.

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

The InChIKey is AJHHOGOXMHXITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O10P/c1-35-17-4-6-18(7-5-17)41-25(33)38-14-40-42(34,39-12-16-3-8-20(36-2)19(26)11-16)15-37-10-9-31-13-28-21-22(31)29-24(27)30-23(21)32/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H3,27,29,30,32).

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate has a molecular weight of 607.49 g/mol, XLogP of 3.43, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methoxyphenyl) carbonate is sourced from PubChem (CID 137014086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).