2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid

C10H16N5O5P — CID 135867622

IUPAC2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
SMILESCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H16N5O5P/c1-6(4-21(17,18)19)20-3-2-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-6H,2-4H2,1H3,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyXUOAETDFEFTPTL-UHFFFAOYSA-N
MW317.24 g/mol
LogP-0.72
Rot. Bonds6

About 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid

2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid (PubChem CID 135867622) has the molecular formula C10H16N5O5P and a molecular weight of 317.24 g/mol. Its IUPAC name is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
PubChem CID135867622
Molecular FormulaC10H16N5O5P
Molecular Weight317.24 g/mol
Exact Mass317.09
IUPAC Name2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
SMILESCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C10H16N5O5P/c1-6(4-21(17,18)19)20-3-2-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-6H,2-4H2,1H3,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyXUOAETDFEFTPTL-UHFFFAOYSA-N
XLogP-0.72
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
CID 135503868
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid?
The IUPAC name of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid (CID 135867622) is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid.
What is the SMILES notation for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid?
The canonical SMILES for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid is CC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid?
The InChIKey is XUOAETDFEFTPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O5P/c1-6(4-21(17,18)19)20-3-2-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-6H,2-4H2,1H3,(H2,17,18,19)(H3,11,13,14,16).
What are the key properties of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid?
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid has a molecular weight of 317.24 g/mol, XLogP of -0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid is sourced from PubChem (CID 135867622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).