2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid

C9H14N5O6P — CID 3011011

IUPAC2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid
SMILESCOc1nc(N)nc2c1ncn2OCCOCP(=O)(O)O
InChIInChI=1S/C9H14N5O6P/c1-18-8-6-7(12-9(10)13-8)14(4-11-6)20-3-2-19-5-21(15,16)17/h4H,2-3,5H2,1H3,(H2,10,12,13)(H2,15,16,17)
InChIKeyHXLPOCMRJXWWDY-UHFFFAOYSA-N
MW319.21 g/mol
LogP-1.00
Rot. Bonds7

About 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid

2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid (PubChem CID 3011011) has the molecular formula C9H14N5O6P and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid
PubChem CID3011011
Molecular FormulaC9H14N5O6P
Molecular Weight319.21 g/mol
Exact Mass319.07
IUPAC Name2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid
SMILESCOc1nc(N)nc2c1ncn2OCCOCP(=O)(O)O
InChIInChI=1S/C9H14N5O6P/c1-18-8-6-7(12-9(10)13-8)14(4-11-6)20-3-2-19-5-21(15,16)17/h4H,2-3,5H2,1H3,(H2,10,12,13)(H2,15,16,17)
InChIKeyHXLPOCMRJXWWDY-UHFFFAOYSA-N
XLogP-1.00
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-1.00
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid?
The IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid (CID 3011011) is 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid.
What is the SMILES notation for 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid?
The canonical SMILES for 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid is COc1nc(N)nc2c1ncn2OCCOCP(=O)(O)O.
What is the InChIKey of 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid?
The InChIKey is HXLPOCMRJXWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O6P/c1-18-8-6-7(12-9(10)13-8)14(4-11-6)20-3-2-19-5-21(15,16)17/h4H,2-3,5H2,1H3,(H2,10,12,13)(H2,15,16,17).
What are the key properties of 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid?
2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid has a molecular weight of 319.21 g/mol, XLogP of -1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-methoxypurin-9-yl)oxyethoxymethylphosphonic acid is sourced from PubChem (CID 3011011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).