[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid

C21H38N5O5P — CID 153308824

IUPAC[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCO
InChIInChI=1S/C21H38N5O5P/c1-18(14-26-16-25-19-20(22)23-15-24-21(19)26)30-17-32(28,29)31-13-11-9-7-5-3-2-4-6-8-10-12-27/h15-16,18,27H,2-14,17H2,1H3,(H,28,29)(H2,22,23,24)/t18-/m1/s1
InChIKeyFNBHMZITOQJRMY-GOSISDBHSA-N
MW471.54 g/mol
LogP3.87
Rot. Bonds18

About [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid (PubChem CID 153308824) has the molecular formula C21H38N5O5P and a molecular weight of 471.54 g/mol. Its IUPAC name is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
PubChem CID153308824
Molecular FormulaC21H38N5O5P
Molecular Weight471.54 g/mol
Exact Mass471.26
IUPAC Name[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCO
InChIInChI=1S/C21H38N5O5P/c1-18(14-26-16-25-19-20(22)23-15-24-21(19)26)30-17-32(28,29)31-13-11-9-7-5-3-2-4-6-8-10-12-27/h15-16,18,27H,2-14,17H2,1H3,(H,28,29)(H2,22,23,24)/t18-/m1/s1
InChIKeyFNBHMZITOQJRMY-GOSISDBHSA-N
XLogP3.87
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]oxymethyl-(18-trimethylsilyloctadecoxy)phosphinic acid;azane
CID 175774143
[(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]oxymethyl-(18-trimethylsilyloctadec-17-ynoxy)phosphinic acid;azane
CID 166627399
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]phosphinic acid;azane
CID 166636153
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadecoxy)ethoxy]phosphinic acid
CID 156642405
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynoxy]propoxy]phosphinic acid
CID 167219507
[(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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(3,3,3-trifluoropropyl)silyl]dodecoxy]propoxy]phosphinic acid
CID 156642438
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid
CID 156642572
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[13-(triethyl-λ4-sulfanyl)tridecylsulfanyl]propoxy]phosphinic acid
CID 167219550
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[10-[dimethyl(2-methylpropyl)silyl]dec-9-ynoxy]propoxy]phosphinic acid
CID 165160397

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid?
The IUPAC name of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid (CID 153308824) is [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid.
What is the SMILES notation for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid?
The canonical SMILES for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCCCCCCCCCCCO.
What is the InChIKey of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid?
The InChIKey is FNBHMZITOQJRMY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H38N5O5P/c1-18(14-26-16-25-19-20(22)23-15-24-21(19)26)30-17-32(28,29)31-13-11-9-7-5-3-2-4-6-8-10-12-27/h15-16,18,27H,2-14,17H2,1H3,(H,28,29)(H2,22,23,24)/t18-/m1/s1.
What are the key properties of [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid?
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid has a molecular weight of 471.54 g/mol, XLogP of 3.87, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(12-hydroxydodecoxy)phosphinic acid is sourced from PubChem (CID 153308824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).