[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid

C13H13N4O5P — CID 135936877

IUPAC[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCOc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C13H13N4O5P/c18-13-11-12(14-7-15-13)17(8-16-11)5-6-22-9-1-3-10(4-2-9)23(19,20)21/h1-4,7-8H,5-6H2,(H,14,15,18)(H2,19,20,21)
InChIKeyWGFWOVOGJBNPGQ-UHFFFAOYSA-N
MW336.24 g/mol
LogP0.00
Rot. Bonds5

About [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid

[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid (PubChem CID 135936877) has the molecular formula C13H13N4O5P and a molecular weight of 336.24 g/mol. Its IUPAC name is [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
PubChem CID135936877
Molecular FormulaC13H13N4O5P
Molecular Weight336.24 g/mol
Exact Mass336.06
IUPAC Name[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCOc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C13H13N4O5P/c18-13-11-12(14-7-15-13)17(8-16-11)5-6-22-9-1-3-10(4-2-9)23(19,20)21/h1-4,7-8H,5-6H2,(H,14,15,18)(H2,19,20,21)
InChIKeyWGFWOVOGJBNPGQ-UHFFFAOYSA-N
XLogP0.00
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(6-chloropurin-9-yl)ethoxy]phenyl]phosphonic acid
CID 46844941
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
CID 155549066
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566948
2-[2-(6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
CID 135566949
9-ethyl-1H-purin-6-one
CID 135421831
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
CID 136676253
9-[3-(phosphonatomethylsulfonyl)propyl]-1H-purin-6-one
CID 172638065
[1-[(2S)-1-hydroxy-3-(6-oxo-1H-purin-9-yl)propan-2-yl]triazol-4-yl]phosphonic acid
CID 137258661

Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid?
The IUPAC name of [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid (CID 135936877) is [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid.
What is the SMILES notation for [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid?
The canonical SMILES for [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid is O=c1[nH]cnc2c1ncn2CCOc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid?
The InChIKey is WGFWOVOGJBNPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N4O5P/c18-13-11-12(14-7-15-13)17(8-16-11)5-6-22-9-1-3-10(4-2-9)23(19,20)21/h1-4,7-8H,5-6H2,(H,14,15,18)(H2,19,20,21).
What are the key properties of [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid?
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid has a molecular weight of 336.24 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid is sourced from PubChem (CID 135936877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).