2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid

C16H19FN5O6P — CID 137014446

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
SMILESCOc1ccc(COP(=O)(O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F
InChIInChI=1S/C16H19FN5O6P/c1-26-12-3-2-10(6-11(12)17)7-28-29(24,25)9-27-5-4-22-8-19-13-14(22)20-16(18)21-15(13)23/h2-3,6,8H,4-5,7,9H2,1H3,(H,24,25)(H3,18,20,21,23)
InChIKeyYERGZBWMFLVWBJ-UHFFFAOYSA-N
MW427.33 g/mol
LogP1.23
Rot. Bonds9

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid (PubChem CID 137014446) has the molecular formula C16H19FN5O6P and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
PubChem CID137014446
Molecular FormulaC16H19FN5O6P
Molecular Weight427.33 g/mol
Exact Mass427.11
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
SMILESCOc1ccc(COP(=O)(O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F
InChIInChI=1S/C16H19FN5O6P/c1-26-12-3-2-10(6-11(12)17)7-28-29(24,25)9-27-5-4-22-8-19-13-14(22)20-16(18)21-15(13)23/h2-3,6,8H,4-5,7,9H2,1H3,(H,24,25)(H3,18,20,21,23)
InChIKeyYERGZBWMFLVWBJ-UHFFFAOYSA-N
XLogP1.23
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]amino]propanoate
CID 137014012
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953877
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxyethyl] 4,4-dimethylpentanethioate
CID 136953907
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 167599761
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953693
2-amino-9-[2-[[[5-(3-fluoro-4-methoxyphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137301243
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
ethane;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphanyl]amino]acetate
CID 145045901
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid (CID 137014446) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid is COc1ccc(COP(=O)(O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
The InChIKey is YERGZBWMFLVWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN5O6P/c1-26-12-3-2-10(6-11(12)17)7-28-29(24,25)9-27-5-4-22-8-19-13-14(22)20-16(18)21-15(13)23/h2-3,6,8H,4-5,7,9H2,1H3,(H,24,25)(H3,18,20,21,23).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid has a molecular weight of 427.33 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid is sourced from PubChem (CID 137014446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).