[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid

C19H34N5O6P — CID 53302476

IUPAC[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
SMILESCCCCCCCCCC(=O)O.C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C10H20O2.C9H14N5O4P/c1-2-3-4-5-6-7-8-9-10(11)12;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h2-9H2,1H3,(H,11,12);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t;6-/m.0/s1
InChIKeyYZMMUFOCYJCZJP-ZCMDIHMWSA-N
MW459.48 g/mol
LogP3.16
Rot. Bonds13

About [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid

[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid (PubChem CID 53302476) has the molecular formula C19H34N5O6P and a molecular weight of 459.48 g/mol. Its IUPAC name is [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid.

Molecular Properties

Compound Name[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
PubChem CID53302476
Molecular FormulaC19H34N5O6P
Molecular Weight459.48 g/mol
Exact Mass459.22
IUPAC Name[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
SMILESCCCCCCCCCC(=O)O.C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C10H20O2.C9H14N5O4P/c1-2-3-4-5-6-7-8-9-10(11)12;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h2-9H2,1H3,(H,11,12);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t;6-/m.0/s1
InChIKeyYZMMUFOCYJCZJP-ZCMDIHMWSA-N
XLogP3.16
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.16
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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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(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-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 141050027
[(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-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 167633181
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid?
The IUPAC name of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid (CID 53302476) is [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid.
What is the SMILES notation for [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid?
The canonical SMILES for [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid is CCCCCCCCCC(=O)O.C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.
What is the InChIKey of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid?
The InChIKey is YZMMUFOCYJCZJP-ZCMDIHMWSA-N. The full InChI is InChI=1S/C10H20O2.C9H14N5O4P/c1-2-3-4-5-6-7-8-9-10(11)12;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h2-9H2,1H3,(H,11,12);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t;6-/m.0/s1.
What are the key properties of [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid?
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid has a molecular weight of 459.48 g/mol, XLogP of 3.16, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid is sourced from PubChem (CID 53302476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).