3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol

C12H19N5OS — CID 66336137

IUPAC3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol
SMILESCC(CCO)SCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C12H19N5OS/c1-9(3-5-18)19-6-2-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-9,18H,2-6H2,1H3,(H2,13,14,15)
InChIKeyBHFOTATVBYDMMQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.30
Rot. Bonds7

About 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol

3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol (PubChem CID 66336137) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol
PubChem CID66336137
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol
SMILESCC(CCO)SCCCn1cnc2c(N)ncnc21
InChIInChI=1S/C12H19N5OS/c1-9(3-5-18)19-6-2-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-9,18H,2-6H2,1H3,(H2,13,14,15)
InChIKeyBHFOTATVBYDMMQ-UHFFFAOYSA-N
XLogP1.30
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-nonylpurin-6-amine
CID 3816519
9-[5-[5-(6-aminopurin-9-yl)pentyldisulfanyl]pentyl]purin-6-amine
CID 102169719
2-(6-aminopurin-9-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
CID 681975
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
9-[3-(2-methylphenyl)sulfanylpropyl]purin-6-amine
CID 62873662
9-pent-4-ynylpurin-6-amine
CID 91098853
9-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]purin-6-amine
CID 66425509
5-aminopentan-1-ol;2-(6-aminopurin-9-yl)ethanol;9-(2-chloroethyl)purin-6-amine;9-nonylpurin-6-amine
CID 160952697
9-(10-bromodecyl)purin-6-amine
CID 10831944
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
3-(6-aminopurin-9-yl)propane-1-sulfonic acid
CID 14056435

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol?
The IUPAC name of 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol (CID 66336137) is 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol is CC(CCO)SCCCn1cnc2c(N)ncnc21.
What is the InChIKey of 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol?
The InChIKey is BHFOTATVBYDMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-9(3-5-18)19-6-2-4-17-8-16-10-11(13)14-7-15-12(10)17/h7-9,18H,2-6H2,1H3,(H2,13,14,15).
What are the key properties of 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol?
3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol has a molecular weight of 281.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-aminopurin-9-yl)propylsulfanyl]butan-1-ol is sourced from PubChem (CID 66336137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).