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

C25H26F2N5O7P — CID 137014192

IUPAC2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C25H26F2N5O7P/c1-36-21-7-2-16(12-19(21)27)13-38-40(35,39-14-20(33)17-3-5-18(26)6-4-17)11-10-37-9-8-32-15-29-22-23(32)30-25(28)31-24(22)34/h2-7,12,15H,8-11,13-14H2,1H3,(H3,28,30,31,34)
InChIKeyIQRYYWBLQCIGNF-UHFFFAOYSA-N
MW577.48 g/mol
LogP3.31
Rot. Bonds14

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

2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 137014192) has the molecular formula C25H26F2N5O7P and a molecular weight of 577.48 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID137014192
Molecular FormulaC25H26F2N5O7P
Molecular Weight577.48 g/mol
Exact Mass577.15
IUPAC Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C25H26F2N5O7P/c1-36-21-7-2-16(12-19(21)27)13-38-40(35,39-14-20(33)17-3-5-18(26)6-4-17)11-10-37-9-8-32-15-29-22-23(32)30-25(28)31-24(22)34/h2-7,12,15H,8-11,13-14H2,1H3,(H3,28,30,31,34)
InChIKeyIQRYYWBLQCIGNF-UHFFFAOYSA-N
XLogP3.31
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 53.31
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-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 137014192) is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is IQRYYWBLQCIGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N5O7P/c1-36-21-7-2-16(12-19(21)27)13-38-40(35,39-14-20(33)17-3-5-18(26)6-4-17)11-10-37-9-8-32-15-29-22-23(32)30-25(28)31-24(22)34/h2-7,12,15H,8-11,13-14H2,1H3,(H3,28,30,31,34).
What are the key properties of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 577.48 g/mol, XLogP of 3.31, 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-[2-(4-fluorophenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 137014192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).