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

C23H23FN5O8P — CID 136953607

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccccc2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C23H23FN5O8P/c24-17-6-4-5-16(11-17)12-35-38(32,36-14-34-23(31)37-18-7-2-1-3-8-18)15-33-10-9-29-13-26-19-20(29)27-22(25)28-21(19)30/h1-8,11,13H,9-10,12,14-15H2,(H3,25,27,28,30)
InChIKeyQWJSVDFAZAFJIN-UHFFFAOYSA-N
MW547.44 g/mol
LogP3.41
Rot. Bonds12

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate (PubChem CID 136953607) has the molecular formula C23H23FN5O8P and a molecular weight of 547.44 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
PubChem CID136953607
Molecular FormulaC23H23FN5O8P
Molecular Weight547.44 g/mol
Exact Mass547.13
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccccc2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C23H23FN5O8P/c24-17-6-4-5-16(11-17)12-35-38(32,36-14-34-23(31)37-18-7-2-1-3-8-18)15-33-10-9-29-13-26-19-20(29)27-22(25)28-21(19)30/h1-8,11,13H,9-10,12,14-15H2,(H3,25,27,28,30)
InChIKeyQWJSVDFAZAFJIN-UHFFFAOYSA-N
XLogP3.41
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate (CID 136953607) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate is Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccccc2)OCc2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
The InChIKey is QWJSVDFAZAFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN5O8P/c24-17-6-4-5-16(11-17)12-35-38(32,36-14-34-23(31)37-18-7-2-1-3-8-18)15-33-10-9-29-13-26-19-20(29)27-22(25)28-21(19)30/h1-8,11,13H,9-10,12,14-15H2,(H3,25,27,28,30).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate has a molecular weight of 547.44 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate is sourced from PubChem (CID 136953607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).