[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate

C13H23ClN5O11P3 — CID 123181386

IUPAC[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(O)OCC(CCl)OC(C)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H23ClN5O11P3/c1-9(19-8-18-11-12(15)16-7-17-13(11)19)28-10(5-14)6-27-31(20,21)29-33(23,26-4)30-32(22,24-2)25-3/h7-10H,5-6H2,1-4H3,(H,20,21)(H2,15,16,17)
InChIKeyJMUWXFPZDNSXQJ-UHFFFAOYSA-N
MW553.73 g/mol
LogP2.86
Rot. Bonds14

About [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate

[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate (PubChem CID 123181386) has the molecular formula C13H23ClN5O11P3 and a molecular weight of 553.73 g/mol. Its IUPAC name is [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate.

Molecular Properties

Compound Name[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
PubChem CID123181386
Molecular FormulaC13H23ClN5O11P3
Molecular Weight553.73 g/mol
Exact Mass553.03
IUPAC Name[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
SMILESCOP(=O)(OC)OP(=O)(OC)OP(=O)(O)OCC(CCl)OC(C)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H23ClN5O11P3/c1-9(19-8-18-11-12(15)16-7-17-13(11)19)28-10(5-14)6-27-31(20,21)29-33(23,26-4)30-32(22,24-2)25-3/h7-10H,5-6H2,1-4H3,(H,20,21)(H2,15,16,17)
InChIKeyJMUWXFPZDNSXQJ-UHFFFAOYSA-N
XLogP2.86
TPSA205.67 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[[(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
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[[2-[1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 171157408
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
9-[1-[(3S)-1,2-dimethoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465414
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
9-[1-[(3S)-2-methoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465384

Frequently Asked Questions

What is the IUPAC name of [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The IUPAC name of [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate (CID 123181386) is [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate.
What is the SMILES notation for [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The canonical SMILES for [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate is COP(=O)(OC)OP(=O)(OC)OP(=O)(O)OCC(CCl)OC(C)n1cnc2c(N)ncnc21.
What is the InChIKey of [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
The InChIKey is JMUWXFPZDNSXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN5O11P3/c1-9(19-8-18-11-12(15)16-7-17-13(11)19)28-10(5-14)6-27-31(20,21)29-33(23,26-4)30-32(22,24-2)25-3/h7-10H,5-6H2,1-4H3,(H,20,21)(H2,15,16,17).
What are the key properties of [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate?
[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate has a molecular weight of 553.73 g/mol, XLogP of 2.86, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate is sourced from PubChem (CID 123181386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).