2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid

C11H19N5O7P+ — CID 90731858

IUPAC2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(CCOCP(=O)(O)O)c2[nH+]1
InChIInChI=1S/C11H18N5O7P/c1-21-4-5-23-10-14-8(12)7-9(15-10)16(11(17)13-7)2-3-22-6-24(18,19)20/h2-6H2,1H3,(H,13,17)(H2,12,14,15)(H2,18,19,20)/p+1
InChIKeySJXZQPBUHNWSOA-UHFFFAOYSA-O
MW364.28 g/mol
LogP-1.70
Rot. Bonds9

About 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid

2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid (PubChem CID 90731858) has the molecular formula C11H19N5O7P+ and a molecular weight of 364.28 g/mol. Its IUPAC name is 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid
PubChem CID90731858
Molecular FormulaC11H19N5O7P+
Molecular Weight364.28 g/mol
Exact Mass364.10
IUPAC Name2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(CCOCP(=O)(O)O)c2[nH+]1
InChIInChI=1S/C11H18N5O7P/c1-21-4-5-23-10-14-8(12)7-9(15-10)16(11(17)13-7)2-3-22-6-24(18,19)20/h2-6H2,1H3,(H,13,17)(H2,12,14,15)(H2,18,19,20)/p+1
InChIKeySJXZQPBUHNWSOA-UHFFFAOYSA-O
XLogP-1.70
TPSA176.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]ethoxy]-2-phenoxyethyl]phosphonic acid
CID 68844152
acetonitrile;6-amino-9-[[3-(dimethoxyphosphorylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylphosphonic acid;bromo(trimethyl)silane;methane
CID 158969261
(2S,4R)-1-[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-3-ium-9-yl)propyl-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 91117785
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-(6-amino-7-methyl-8-oxopurin-9-yl)ethoxymethylphosphonic acid
CID 52914444
[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-methylphosphinic acid
CID 24898727
2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
CID 135480738
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one
CID 86667765
[2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]cyclopentyl]oxymethylphosphonic acid
CID 24899195
2-(6-amino-3,6-dihydropurin-9-yl)ethoxymethylphosphonic acid
CID 59986346
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid?
The IUPAC name of 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid (CID 90731858) is 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid is COCCOc1nc(N)c2[nH]c(=O)n(CCOCP(=O)(O)O)c2[nH+]1.
What is the InChIKey of 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid?
The InChIKey is SJXZQPBUHNWSOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N5O7P/c1-21-4-5-23-10-14-8(12)7-9(15-10)16(11(17)13-7)2-3-22-6-24(18,19)20/h2-6H2,1H3,(H,13,17)(H2,12,14,15)(H2,18,19,20)/p+1.
What are the key properties of 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid?
2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid has a molecular weight of 364.28 g/mol, XLogP of -1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-3-ium-9-yl]ethoxymethylphosphonic acid is sourced from PubChem (CID 90731858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).