[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid

C20H34N5O6P — CID 141050027

IUPAC[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESCCCCCCCCCCONC(=O)c1ncnc2c1ncn2C[C@@H](C)OCP(=O)(O)O
InChIInChI=1S/C20H34N5O6P/c1-3-4-5-6-7-8-9-10-11-31-24-20(26)18-17-19(22-13-21-18)25(14-23-17)12-16(2)30-15-32(27,28)29/h13-14,16H,3-12,15H2,1-2H3,(H,24,26)(H2,27,28,29)/t16-/m1/s1
InChIKeyTTXFRZGCCJSKKL-MRXNPFEDSA-N
MW471.50 g/mol
LogP3.17
Rot. Bonds16

About [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid

[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid (PubChem CID 141050027) has the molecular formula C20H34N5O6P and a molecular weight of 471.50 g/mol. Its IUPAC name is [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
PubChem CID141050027
Molecular FormulaC20H34N5O6P
Molecular Weight471.50 g/mol
Exact Mass471.22
IUPAC Name[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESCCCCCCCCCCONC(=O)c1ncnc2c1ncn2C[C@@H](C)OCP(=O)(O)O
InChIInChI=1S/C20H34N5O6P/c1-3-4-5-6-7-8-9-10-11-31-24-20(26)18-17-19(22-13-21-18)25(14-23-17)12-16(2)30-15-32(27,28)29/h13-14,16H,3-12,15H2,1-2H3,(H,24,26)(H2,27,28,29)/t16-/m1/s1
InChIKeyTTXFRZGCCJSKKL-MRXNPFEDSA-N
XLogP3.17
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;heptyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-heptoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;heptyl 2-chloro-2-methylpropanoate
CID 165082969
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-decoxyphosphinic acid;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic acid;9-[(2R)-2-[[methyl(octoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 157454370
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 162724718
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;azane;butyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-butoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate;butyl 2-chloro-2-methylpropanoate
CID 165002261
hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
CID 162724659
hexyl (1R)-1-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R,2R)-2-ethyl-1-hexoxycarbonylcyclopropyl]amino]phosphoryl]amino]-2-ethylcyclopropane-1-carboxylate
CID 167013840
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid (CID 141050027) is [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid is CCCCCCCCCCONC(=O)c1ncnc2c1ncn2C[C@@H](C)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The InChIKey is TTXFRZGCCJSKKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H34N5O6P/c1-3-4-5-6-7-8-9-10-11-31-24-20(26)18-17-19(22-13-21-18)25(14-23-17)12-16(2)30-15-32(27,28)29/h13-14,16H,3-12,15H2,1-2H3,(H,24,26)(H2,27,28,29)/t16-/m1/s1.
What are the key properties of [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid has a molecular weight of 471.50 g/mol, XLogP of 3.17, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 141050027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).