1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid

C39H71N6O6P — CID 123800537

IUPAC1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid
SMILESCCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)COC(C)Cn1cnc2c(N)ncnc21)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H71N6O6P/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(46)34(44-36(47)27-25-23-21-18-13-11-9-7-5-2)29-51-52(48,49)32-50-33(3)28-45-31-43-37-38(40)41-30-42-39(37)45/h24,26,30-31,33-35,46H,4-23,25,27-29,32H2,1-3H3,(H,44,47)(H,48,49)(H2,40,41,42)
InChIKeySNTNCCNDWCOSID-UHFFFAOYSA-N
MW751.01 g/mol
LogP9.00
Rot. Bonds33

About 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid

1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid (PubChem CID 123800537) has the molecular formula C39H71N6O6P and a molecular weight of 751.01 g/mol. Its IUPAC name is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid.

Molecular Properties

Compound Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid
PubChem CID123800537
Molecular FormulaC39H71N6O6P
Molecular Weight751.01 g/mol
Exact Mass750.52
IUPAC Name1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid
SMILESCCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)COC(C)Cn1cnc2c(N)ncnc21)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C39H71N6O6P/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(46)34(44-36(47)27-25-23-21-18-13-11-9-7-5-2)29-51-52(48,49)32-50-33(3)28-45-31-43-37-38(40)41-30-42-39(37)45/h24,26,30-31,33-35,46H,4-23,25,27-29,32H2,1-3H3,(H,44,47)(H,48,49)(H2,40,41,42)
InChIKeySNTNCCNDWCOSID-UHFFFAOYSA-N
XLogP9.00
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-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
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
[(E,2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]octadec-4-enyl] dihydrogen phosphate
CID 134781856
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
[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate
CID 176801641
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid?
The IUPAC name of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid (CID 123800537) is 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid.
What is the SMILES notation for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid?
The canonical SMILES for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid is CCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)COC(C)Cn1cnc2c(N)ncnc21)NC(=O)CCCCCCCCCCC.
What is the InChIKey of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid?
The InChIKey is SNTNCCNDWCOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N6O6P/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(46)34(44-36(47)27-25-23-21-18-13-11-9-7-5-2)29-51-52(48,49)32-50-33(3)28-45-31-43-37-38(40)41-30-42-39(37)45/h24,26,30-31,33-35,46H,4-23,25,27-29,32H2,1-3H3,(H,44,47)(H,48,49)(H2,40,41,42).
What are the key properties of 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid?
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid has a molecular weight of 751.01 g/mol, XLogP of 9.00, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]phosphinic acid is sourced from PubChem (CID 123800537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).