1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol

C29H53N5OS2 — CID 175557877

IUPAC1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol
SMILESCCCCCCCCCCCCCCCCCCC(S)(S)CCO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C29H53N5OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36,37)20-21-35-25(2)22-34-24-33-26-27(30)31-23-32-28(26)34/h23-25,36-37H,3-22H2,1-2H3,(H2,30,31,32)/t25-/m1/s1
InChIKeyCCZYRMCZTLQPKQ-RUZDIDTESA-N
MW551.91 g/mol
LogP8.41
Rot. Bonds23

About 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol

1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol (PubChem CID 175557877) has the molecular formula C29H53N5OS2 and a molecular weight of 551.91 g/mol. Its IUPAC name is 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol.

Molecular Properties

Compound Name1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol
PubChem CID175557877
Molecular FormulaC29H53N5OS2
Molecular Weight551.91 g/mol
Exact Mass551.37
IUPAC Name1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol
SMILESCCCCCCCCCCCCCCCCCCC(S)(S)CCO[C@H](C)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C29H53N5OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36,37)20-21-35-25(2)22-34-24-33-26-27(30)31-23-32-28(26)34/h23-25,36-37H,3-22H2,1-2H3,(H2,30,31,32)/t25-/m1/s1
InChIKeyCCZYRMCZTLQPKQ-RUZDIDTESA-N
XLogP8.41
TPSA78.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.91
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-[(2R)-2-[[methyl(3-octadecylsulfanylpropoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 167633181
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)phosphinate
CID 165160412
[(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
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-oxo-[1-(tetradecyldisulfanyl)ethyl]phosphanium
CID 155163571
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(hexadecyldisulfanyl)ethyl]-oxophosphanium
CID 155163565
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;decanoic acid
CID 53302476
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
[1-[1-(6-aminopurin-9-yl)propan-2-yloxy]-2-hexadecylsulfanylbutyl]-oxido-oxophosphanium
CID 175398048
2-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyethylphosphonic acid;ethane
CID 143297032
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonous acid
CID 144949236
9-nonylpurin-6-amine
CID 3816519
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol?
The IUPAC name of 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol (CID 175557877) is 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol.
What is the SMILES notation for 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol?
The canonical SMILES for 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol is CCCCCCCCCCCCCCCCCCC(S)(S)CCO[C@H](C)Cn1cnc2c(N)ncnc21.
What is the InChIKey of 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol?
The InChIKey is CCZYRMCZTLQPKQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H53N5OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(36,37)20-21-35-25(2)22-34-24-33-26-27(30)31-23-32-28(26)34/h23-25,36-37H,3-22H2,1-2H3,(H2,30,31,32)/t25-/m1/s1.
What are the key properties of 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol?
1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol has a molecular weight of 551.91 g/mol, XLogP of 8.41, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxyhenicosane-3,3-dithiol is sourced from PubChem (CID 175557877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).