9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine

C31H58N5O3PS — CID 167633181

IUPAC9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCSCCCOP(C)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C31H58N5O3PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41-23-20-21-39-40(3,37)27-38-28(2)24-36-26-35-29-30(32)33-25-34-31(29)36/h25-26,28H,4-24,27H2,1-3H3,(H2,32,33,34)/t28-,40?/m1/s1
InChIKeyOCDVAJAORAEHFO-NOPHWGCKSA-N
MW611.88 g/mol
LogP9.08
Rot. Bonds27

About 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 167633181) has the molecular formula C31H58N5O3PS and a molecular weight of 611.88 g/mol. Its IUPAC name is 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID167633181
Molecular FormulaC31H58N5O3PS
Molecular Weight611.88 g/mol
Exact Mass611.40
IUPAC Name9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCCCSCCCOP(C)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C31H58N5O3PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41-23-20-21-39-40(3,37)27-38-28(2)24-36-26-35-29-30(32)33-25-34-31(29)36/h25-26,28H,4-24,27H2,1-3H3,(H2,32,33,34)/t28-,40?/m1/s1
InChIKeyOCDVAJAORAEHFO-NOPHWGCKSA-N
XLogP9.08
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.88
LogP ≤ 59.08
H-Bond Donors ≤ 51
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-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412
9-[(2R)-2-[[3-hexadec-15-ynylsulfanylpropoxy(methyl)phosphoryl]methoxy]propyl]purin-6-amine
CID 167651718
[(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-[3-[13-(triethyl-λ4-sulfanyl)tridecylsulfanyl]propoxy]phosphinic acid
CID 167219550
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-[dimethyl(2-methylpropyl)silyl]dodecylsulfanyl]propoxy]phosphinic acid
CID 156642572
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-[14-[ethyl(dimethyl)-λ4-sulfanyl]tetradecylsulfanyl]ethoxy]phosphinic acid
CID 167219839
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-[12-(4-fluorophenyl)dodecylsulfanyl]propoxy]phosphinic acid
CID 156642341
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(18,18,18-trifluorooctadecylsulfanyl)ethoxy]phosphinic acid
CID 156642605

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine (CID 167633181) is 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine is CCCCCCCCCCCCCCCCCCSCCCOP(C)(=O)CO[C@H](C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is OCDVAJAORAEHFO-NOPHWGCKSA-N. The full InChI is InChI=1S/C31H58N5O3PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41-23-20-21-39-40(3,37)27-38-28(2)24-36-26-35-29-30(32)33-25-34-31(29)36/h25-26,28H,4-24,27H2,1-3H3,(H2,32,33,34)/t28-,40?/m1/s1.
What are the key properties of 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 611.88 g/mol, XLogP of 9.08, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 167633181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).