[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid

C8H12N5O4P — CID 68654544

IUPAC[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
SMILESCOC(CP(=O)(O)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C8H12N5O4P/c1-17-5(2-18(14,15)16)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,2H2,1H3,(H2,9,10,11)(H2,14,15,16)
InChIKeySTMCLXCEQWADMM-UHFFFAOYSA-N
MW273.19 g/mol
LogP-0.27
Rot. Bonds4

About [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid

[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid (PubChem CID 68654544) has the molecular formula C8H12N5O4P and a molecular weight of 273.19 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
PubChem CID68654544
Molecular FormulaC8H12N5O4P
Molecular Weight273.19 g/mol
Exact Mass273.06
IUPAC Name[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
SMILESCOC(CP(=O)(O)O)n1cnc2c(N)ncnc21
InChIInChI=1S/C8H12N5O4P/c1-17-5(2-18(14,15)16)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,2H2,1H3,(H2,9,10,11)(H2,14,15,16)
InChIKeySTMCLXCEQWADMM-UHFFFAOYSA-N
XLogP-0.27
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
9-[2-[ethyl(methyl)amino]-1-methoxyethyl]purin-6-amine
CID 170584752
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
[3-(6-aminopurin-9-yl)-3-(2-hydroxyethoxy)propyl]phosphonic acid
CID 164613286
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
[(2S)-3-(6-aminopurin-9-yl)-2-hydroxypropyl]phosphonic acid
CID 135336572
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid?
The IUPAC name of [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid (CID 68654544) is [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid.
What is the SMILES notation for [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid?
The canonical SMILES for [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid is COC(CP(=O)(O)O)n1cnc2c(N)ncnc21.
What is the InChIKey of [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid?
The InChIKey is STMCLXCEQWADMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O4P/c1-17-5(2-18(14,15)16)13-4-12-6-7(9)10-3-11-8(6)13/h3-5H,2H2,1H3,(H2,9,10,11)(H2,14,15,16).
What are the key properties of [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid?
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid has a molecular weight of 273.19 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid is sourced from PubChem (CID 68654544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).