9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine

C29H54N5O4PS2 — CID 155554450

IUPAC9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCSSCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C29H54N5O4PS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40-41-21-19-38-39(35,37-5-2)25-36-26(3)22-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26H,4-22,25H2,1-3H3,(H2,30,31,32)/t26-,39?/m1/s1
InChIKeyNFMLLJXNIDLZOJ-ZFPLWWAGSA-N
MW631.89 g/mol
LogP8.88
Rot. Bonds27

About 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 155554450) has the molecular formula C29H54N5O4PS2 and a molecular weight of 631.89 g/mol. Its IUPAC name is 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID155554450
Molecular FormulaC29H54N5O4PS2
Molecular Weight631.89 g/mol
Exact Mass631.34
IUPAC Name9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
SMILESCCCCCCCCCCCCCCCCSSCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C29H54N5O4PS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40-41-21-19-38-39(35,37-5-2)25-36-26(3)22-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26H,4-22,25H2,1-3H3,(H2,30,31,32)/t26-,39?/m1/s1
InChIKeyNFMLLJXNIDLZOJ-ZFPLWWAGSA-N
XLogP8.88
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.89
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 167633181
9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 137411099
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412
9-[(2R)-2-[[octadecoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 176959248
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
CID 155163565
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate
CID 156664985
9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
9-[(2R)-2-[[2-octadecoxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429193
3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 155537958
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
[(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
9-[2-[[2-octadecan-2-yloxyethoxy(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 90429202

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine (CID 155554450) is 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine is CCCCCCCCCCCCCCCCSSCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCC.
What is the InChIKey of 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is NFMLLJXNIDLZOJ-ZFPLWWAGSA-N. The full InChI is InChI=1S/C29H54N5O4PS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-40-41-21-19-38-39(35,37-5-2)25-36-26(3)22-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26H,4-22,25H2,1-3H3,(H2,30,31,32)/t26-,39?/m1/s1.
What are the key properties of 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 631.89 g/mol, XLogP of 8.88, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 155554450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).