2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one

C25H27FN5O7P — CID 136953883

IUPAC2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN5O7P/c1-35-21-8-7-17(13-19(21)26)14-37-39(34,38-15-20(32)18-5-3-2-4-6-18)12-11-36-10-9-31-16-28-22-23(31)29-25(27)30-24(22)33/h2-8,13,16H,9-12,14-15H2,1H3,(H3,27,29,30,33)
InChIKeyMKMKHLRPYDPSFZ-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.18
Rot. Bonds14

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

2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953883) has the molecular formula C25H27FN5O7P and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953883
Molecular FormulaC25H27FN5O7P
Molecular Weight559.49 g/mol
Exact Mass559.16
IUPAC Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1F
InChIInChI=1S/C25H27FN5O7P/c1-35-21-8-7-17(13-19(21)26)14-37-39(34,38-15-20(32)18-5-3-2-4-6-18)12-11-36-10-9-31-16-28-22-23(31)29-25(27)30-24(22)33/h2-8,13,16H,9-12,14-15H2,1H3,(H3,27,29,30,33)
InChIKeyMKMKHLRPYDPSFZ-UHFFFAOYSA-N
XLogP3.18
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.49
LogP ≤ 53.18
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-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953883) is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccccc2)cc1F.
What is the InChIKey of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is MKMKHLRPYDPSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O7P/c1-35-21-8-7-17(13-19(21)26)14-37-39(34,38-15-20(32)18-5-3-2-4-6-18)12-11-36-10-9-31-16-28-22-23(31)29-25(27)30-24(22)33/h2-8,13,16H,9-12,14-15H2,1H3,(H3,27,29,30,33).
What are the key properties of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 559.49 g/mol, XLogP of 3.18, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-phenacyloxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).