[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate

C23H25F2N5O9P2 — CID 135678230

About [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate

[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate (PubChem CID 135678230) has the molecular formula C23H25F2N5O9P2 and a molecular weight of 615.42 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
• PubChem CID: 135678230
• Molecular Formula: C23H25F2N5O9P2
• Molecular Weight: 615.42 g/mol
• Exact Mass: 615.11
• IUPAC Name: [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
• SMILES: Nc1nc2c(c(=O)[nH]1)NCN2C1CC(COP(=O)(O)Oc2cccc(F)c2)C1COP(=O)(O)Oc1cccc(F)c1
• InChI: InChI=1S/C23H25F2N5O9P2/c24-14-3-1-5-16(8-14)38-40(32,33)36-10-13-7-19(30-12-27-20-21(30)28-23(26)29-22(20)31)18(13)11-37-41(34,35)39-17-6-2-4-15(25)9-17/h1-6,8-9,13,18-19,27H,7,10-12H2,(H,32,33)(H,34,35)(H3,26,28,29,31)
• InChIKey: DNQSMANCQVEKKR-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 198.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?

The IUPAC name of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate (CID 135678230) is [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate.

What is the SMILES notation for [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?

The canonical SMILES for [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate is Nc1nc2c(c(=O)[nH]1)NCN2C1CC(COP(=O)(O)Oc2cccc(F)c2)C1COP(=O)(O)Oc1cccc(F)c1.

What is the InChIKey of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?

The InChIKey is DNQSMANCQVEKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O9P2/c24-14-3-1-5-16(8-14)38-40(32,33)36-10-13-7-19(30-12-27-20-21(30)28-23(26)29-22(20)31)18(13)11-37-41(34,35)39-17-6-2-4-15(25)9-17/h1-6,8-9,13,18-19,27H,7,10-12H2,(H,32,33)(H,34,35)(H3,26,28,29,31).

What are the key properties of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate?

[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate has a molecular weight of 615.42 g/mol, XLogP of 3.22, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate is sourced from PubChem (CID 135678230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).