[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid

C20H45NO7P2S — CID 10458833

IUPAC[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
SMILESCCCCCCCCSC[C@@H](COP(=O)(O)OCCN)OP(=O)(O)CCCCCCC
InChIInChI=1S/C20H45NO7P2S/c1-3-5-7-9-11-13-17-31-19-20(18-27-30(24,25)26-15-14-21)28-29(22,23)16-12-10-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
InChIKeySDAFXUADXBYKIG-HXUWFJFHSA-N
MW505.60 g/mol
LogP5.71
Rot. Bonds23

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid (PubChem CID 10458833) has the molecular formula C20H45NO7P2S and a molecular weight of 505.60 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid.

Molecular Properties

Compound Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
PubChem CID10458833
Molecular FormulaC20H45NO7P2S
Molecular Weight505.60 g/mol
Exact Mass505.24
IUPAC Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
SMILESCCCCCCCCSC[C@@H](COP(=O)(O)OCCN)OP(=O)(O)CCCCCCC
InChIInChI=1S/C20H45NO7P2S/c1-3-5-7-9-11-13-17-31-19-20(18-27-30(24,25)26-15-14-21)28-29(22,23)16-12-10-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
InChIKeySDAFXUADXBYKIG-HXUWFJFHSA-N
XLogP5.71
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[butoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid
CID 10006826
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate
CID 53480921
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid (CID 10458833) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid.
What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid is CCCCCCCCSC[C@@H](COP(=O)(O)OCCN)OP(=O)(O)CCCCCCC.
What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
The InChIKey is SDAFXUADXBYKIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H45NO7P2S/c1-3-5-7-9-11-13-17-31-19-20(18-27-30(24,25)26-15-14-21)28-29(22,23)16-12-10-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1.
What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid?
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid has a molecular weight of 505.60 g/mol, XLogP of 5.71, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octylsulfanylpropan-2-yl]oxy-heptylphosphinic acid is sourced from PubChem (CID 10458833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).