2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid

C9H13ClN5O4P — CID 167008984

IUPAC2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
SMILESCOP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C9H13ClN5O4P/c1-18-20(16,17)5-19-3-2-15-4-12-6-7(10)13-9(11)14-8(6)15/h4H,2-3,5H2,1H3,(H,16,17)(H2,11,13,14)
InChIKeyMJHLKSJNVIXTGK-UHFFFAOYSA-N
MW321.66 g/mol
LogP0.87
Rot. Bonds6

About 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid

2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid (PubChem CID 167008984) has the molecular formula C9H13ClN5O4P and a molecular weight of 321.66 g/mol. Its IUPAC name is 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
PubChem CID167008984
Molecular FormulaC9H13ClN5O4P
Molecular Weight321.66 g/mol
Exact Mass321.04
IUPAC Name2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
SMILESCOP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C9H13ClN5O4P/c1-18-20(16,17)5-19-3-2-15-4-12-6-7(10)13-9(11)14-8(6)15/h4H,2-3,5H2,1H3,(H,16,17)(H2,11,13,14)
InChIKeyMJHLKSJNVIXTGK-UHFFFAOYSA-N
XLogP0.87
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 50.87
H-Bond Donors ≤ 52
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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Related Compounds

6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 59801651
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid
CID 118968337
2-(2-amino-6-piperazin-1-ylpurin-9-yl)ethoxymethylphosphonic acid
CID 10861234
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-[2-amino-6-(prop-2-ynylamino)purin-9-yl]ethoxymethylphosphonic acid
CID 5271678
6-chloro-9-pentylpurin-2-amine
CID 139201177
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
[1-[(2-amino-6-chloropurin-9-yl)methyl]cyclopropyl]methoxymethylphosphonic acid
CID 87586817
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid?
The IUPAC name of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid (CID 167008984) is 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid.
What is the SMILES notation for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid?
The canonical SMILES for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid is COP(=O)(O)COCCn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid?
The InChIKey is MJHLKSJNVIXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN5O4P/c1-18-20(16,17)5-19-3-2-15-4-12-6-7(10)13-9(11)14-8(6)15/h4H,2-3,5H2,1H3,(H,16,17)(H2,11,13,14).
What are the key properties of 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid?
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid has a molecular weight of 321.66 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid is sourced from PubChem (CID 167008984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).