2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

C24H24F2N5O7P — CID 137014096

IUPAC2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C24H24F2N5O7P/c1-35-20-7-2-15(10-18(20)26)11-37-39(34,38-12-19(32)16-3-5-17(25)6-4-16)14-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)33/h2-7,10,13H,8-9,11-12,14H2,1H3,(H3,27,29,30,33)
InChIKeyMUOLTLLZXWPCEV-UHFFFAOYSA-N
MW563.45 g/mol
LogP3.27
Rot. Bonds13

About 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 137014096) has the molecular formula C24H24F2N5O7P and a molecular weight of 563.45 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID137014096
Molecular FormulaC24H24F2N5O7P
Molecular Weight563.45 g/mol
Exact Mass563.14
IUPAC Name2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C24H24F2N5O7P/c1-35-20-7-2-15(10-18(20)26)11-37-39(34,38-12-19(32)16-3-5-17(25)6-4-16)14-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)33/h2-7,10,13H,8-9,11-12,14H2,1H3,(H3,27,29,30,33)
InChIKeyMUOLTLLZXWPCEV-UHFFFAOYSA-N
XLogP3.27
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 137014096) is 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is MUOLTLLZXWPCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N5O7P/c1-35-20-7-2-15(10-18(20)26)11-37-39(34,38-12-19(32)16-3-5-17(25)6-4-16)14-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)33/h2-7,10,13H,8-9,11-12,14H2,1H3,(H3,27,29,30,33).
What are the key properties of 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 563.45 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).