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

C14H16N5O5P — CID 135409020

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
SMILESNc1nc2c(ncn2CCOC(c2ccccc2)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N5O5P/c15-14-17-11-10(12(20)18-14)16-8-19(11)6-7-24-13(25(21,22)23)9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyOISPJFGZCCKKTI-UHFFFAOYSA-N
MW365.29 g/mol
LogP0.59
Rot. Bonds6

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid (PubChem CID 135409020) has the molecular formula C14H16N5O5P and a molecular weight of 365.29 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
PubChem CID135409020
Molecular FormulaC14H16N5O5P
Molecular Weight365.29 g/mol
Exact Mass365.09
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
SMILESNc1nc2c(ncn2CCOC(c2ccccc2)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N5O5P/c15-14-17-11-10(12(20)18-14)16-8-19(11)6-7-24-13(25(21,22)23)9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyOISPJFGZCCKKTI-UHFFFAOYSA-N
XLogP0.59
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 50.59
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-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
[(1S,3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxy-1-phenylbutyl]phosphonic acid
CID 135531236
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
CID 135503868
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
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(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-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid (CID 135409020) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid is Nc1nc2c(ncn2CCOC(c2ccccc2)P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid?
The InChIKey is OISPJFGZCCKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N5O5P/c15-14-17-11-10(12(20)18-14)16-8-19(11)6-7-24-13(25(21,22)23)9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,21,22,23)(H3,15,17,18,20).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid has a molecular weight of 365.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid is sourced from PubChem (CID 135409020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).