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164251619 molecular structure
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3-[6-amino-8-(benzylsulfanyl)-3H-purin-3-yl]propane-1,2-diol

ChemBase ID: 195709
Molecular Formular: C15H17N5O2S
Molecular Mass: 331.39278
Monoisotopic Mass: 331.11029581
SMILES and InChIs

SMILES:
c12c(nc(n1)SCc1ccccc1)n(cnc2N)CC(O)CO
Canonical SMILES:
OCC(Cn1cnc(c2c1nc(n2)SCc1ccccc1)N)O
InChI:
InChI=1S/C15H17N5O2S/c16-13-12-14(20(9-17-13)6-11(22)7-21)19-15(18-12)23-8-10-4-2-1-3-5-10/h1-5,9,11,21-22H,6-8,16H2
InChIKey:
SNDFULYPDOKCIL-UHFFFAOYSA-N

Cite this record

CBID:195709 http://www.chembase.cn/molecule-195709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[6-amino-8-(benzylsulfanyl)-3H-purin-3-yl]propane-1,2-diol
IUPAC Traditional name
3-[6-amino-8-(benzylsulfanyl)purin-3-yl]propane-1,2-diol
PubChem SID
164251619
PubChem CID
3755354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3755354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.90905  H Acceptors
H Donor LogD (pH = 5.5) 1.2942708 
LogD (pH = 7.4) 1.2998528  Log P 1.2999247 
Molar Refractivity 91.1175 cm3 Polarizability 34.53759 Å3
Polar Surface Area 110.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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