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

C22H27FN5O8P — CID 136953608

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCOC(=O)OC2CCCC2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C22H27FN5O8P/c23-16-5-3-4-15(10-16)11-34-37(31,35-13-33-22(30)36-17-6-1-2-7-17)14-32-9-8-28-12-25-18-19(28)26-21(24)27-20(18)29/h3-5,10,12,17H,1-2,6-9,11,13-14H2,(H3,24,26,27,29)
InChIKeySCJXKEFRBXUQOI-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.29
Rot. Bonds12

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate (PubChem CID 136953608) has the molecular formula C22H27FN5O8P and a molecular weight of 539.46 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate
PubChem CID136953608
Molecular FormulaC22H27FN5O8P
Molecular Weight539.46 g/mol
Exact Mass539.16
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCOC(=O)OC2CCCC2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C22H27FN5O8P/c23-16-5-3-4-15(10-16)11-34-37(31,35-13-33-22(30)36-17-6-1-2-7-17)14-32-9-8-28-12-25-18-19(28)26-21(24)27-20(18)29/h3-5,10,12,17H,1-2,6-9,11,13-14H2,(H3,24,26,27,29)
InChIKeySCJXKEFRBXUQOI-UHFFFAOYSA-N
XLogP3.29
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 53.29
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': '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 cyclopentyl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate (CID 136953608) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate is Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)OC2CCCC2)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 cyclopentyl carbonate?
The InChIKey is SCJXKEFRBXUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN5O8P/c23-16-5-3-4-15(10-16)11-34-37(31,35-13-33-22(30)36-17-6-1-2-7-17)14-32-9-8-28-12-25-18-19(28)26-21(24)27-20(18)29/h3-5,10,12,17H,1-2,6-9,11,13-14H2,(H3,24,26,27,29).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate has a molecular weight of 539.46 g/mol, XLogP of 3.29, 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 cyclopentyl carbonate is sourced from PubChem (CID 136953608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).