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

C26H29FN5O7P — CID 136953879

IUPAC2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C26H29FN5O7P/c1-17-3-6-19(7-4-17)21(33)15-39-40(35,38-14-18-5-8-22(36-2)20(27)13-18)12-11-37-10-9-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,28,30,31,34)
InChIKeyTZDCWXOJANCCPL-UHFFFAOYSA-N
MW573.52 g/mol
LogP3.48
Rot. Bonds14

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

2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953879) has the molecular formula C26H29FN5O7P and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953879
Molecular FormulaC26H29FN5O7P
Molecular Weight573.52 g/mol
Exact Mass573.18
IUPAC Name2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESCOc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1F
InChIInChI=1S/C26H29FN5O7P/c1-17-3-6-19(7-4-17)21(33)15-39-40(35,38-14-18-5-8-22(36-2)20(27)13-18)12-11-37-10-9-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,28,30,31,34)
InChIKeyTZDCWXOJANCCPL-UHFFFAOYSA-N
XLogP3.48
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 53.48
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-methylphenyl)-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-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953879) is 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1F.
What is the InChIKey of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is TZDCWXOJANCCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O7P/c1-17-3-6-19(7-4-17)21(33)15-39-40(35,38-14-18-5-8-22(36-2)20(27)13-18)12-11-37-10-9-32-16-29-23-24(32)30-26(28)31-25(23)34/h3-8,13,16H,9-12,14-15H2,1-2H3,(H3,28,30,31,34).
What are the key properties of 2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 573.52 g/mol, XLogP of 3.48, 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-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).