[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid

C16H27N6O5PS — CID 138554856

IUPAC[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESC[C@H](Cn1cnc2c(NCCNC(=O)CCCCS)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C16H27N6O5PS/c1-12(27-11-28(24,25)26)8-22-10-21-14-15(19-9-20-16(14)22)18-6-5-17-13(23)4-2-3-7-29/h9-10,12,29H,2-8,11H2,1H3,(H,17,23)(H,18,19,20)(H2,24,25,26)/t12-/m1/s1
InChIKeyWMVDPPBDOSCJHI-GFCCVEGCSA-N
MW446.47 g/mol
LogP0.99
Rot. Bonds13

About [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid

[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid (PubChem CID 138554856) has the molecular formula C16H27N6O5PS and a molecular weight of 446.47 g/mol. Its IUPAC name is [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
PubChem CID138554856
Molecular FormulaC16H27N6O5PS
Molecular Weight446.47 g/mol
Exact Mass446.15
IUPAC Name[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
SMILESC[C@H](Cn1cnc2c(NCCNC(=O)CCCCS)ncnc21)OCP(=O)(O)O
InChIInChI=1S/C16H27N6O5PS/c1-12(27-11-28(24,25)26)8-22-10-21-14-15(19-9-20-16(14)22)18-6-5-17-13(23)4-2-3-7-29/h9-10,12,29H,2-8,11H2,1H3,(H,17,23)(H,18,19,20)(H2,24,25,26)/t12-/m1/s1
InChIKeyWMVDPPBDOSCJHI-GFCCVEGCSA-N
XLogP0.99
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[6-[2-(dimethylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 6320129
[(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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
[(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;phenol
CID 137353721
[(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-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid (CID 138554856) is [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid is C[C@H](Cn1cnc2c(NCCNC(=O)CCCCS)ncnc21)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
The InChIKey is WMVDPPBDOSCJHI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27N6O5PS/c1-12(27-11-28(24,25)26)8-22-10-21-14-15(19-9-20-16(14)22)18-6-5-17-13(23)4-2-3-7-29/h9-10,12,29H,2-8,11H2,1H3,(H,17,23)(H,18,19,20)(H2,24,25,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid?
[(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid has a molecular weight of 446.47 g/mol, XLogP of 0.99, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[6-[2-(5-sulfanylpentanoylamino)ethylamino]purin-9-yl]propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 138554856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).