[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid

C13H23N6O4P — CID 6320129

IUPAC[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](Cn1cnc2c(NCCN(C)C)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C13H23N6O4P/c1-10(23-9-24(20,21)22)6-19-8-17-11-12(14-4-5-18(2)3)15-7-16-13(11)19/h7-8,10H,4-6,9H2,1-3H3,(H,14,15,16)(H2,20,21,22)/t10-/m0/s1
InChIKeyMSSNYTGVUZCIQC-JTQLQIEISA-N
MW358.34 g/mol
LogP0.34
Rot. Bonds9

About [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid

[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid (PubChem CID 6320129) has the molecular formula C13H23N6O4P and a molecular weight of 358.34 g/mol. Its IUPAC name is [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
PubChem CID6320129
Molecular FormulaC13H23N6O4P
Molecular Weight358.34 g/mol
Exact Mass358.15
IUPAC Name[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESC[C@@H](Cn1cnc2c(NCCN(C)C)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C13H23N6O4P/c1-10(23-9-24(20,21)22)6-19-8-17-11-12(14-4-5-18(2)3)15-7-16-13(11)19/h7-8,10H,4-6,9H2,1-3H3,(H,14,15,16)(H2,20,21,22)/t10-/m0/s1
InChIKeyMSSNYTGVUZCIQC-JTQLQIEISA-N
XLogP0.34
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 138554856
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
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;oxalic acid
CID 56961670
[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
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;phenol
CID 137353721
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
[(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
[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 125387216
[(2R)-1-[6-(decoxycarbamoyl)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 141050027
[(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-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid (CID 6320129) is [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid is C[C@@H](Cn1cnc2c(NCCN(C)C)ncnc21)OCP(=O)(O)O.
What is the InChIKey of [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The InChIKey is MSSNYTGVUZCIQC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N6O4P/c1-10(23-9-24(20,21)22)6-19-8-17-11-12(14-4-5-18(2)3)15-7-16-13(11)19/h7-8,10H,4-6,9H2,1-3H3,(H,14,15,16)(H2,20,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid has a molecular weight of 358.34 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 6320129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).