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35899-54-8 molecular structure
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2-(6-amino-9H-purin-9-yl)-5-{[(2-methylpropyl)sulfanyl]methyl}oxolane-3,4-diol

ChemBase ID: 131518
Molecular Formular: C14H21N5O3S
Molecular Mass: 339.41324
Monoisotopic Mass: 339.13651056
SMILES and InChIs

SMILES:
CC(C)CSCC1C(C(C(O1)n1cnc2c1ncnc2N)O)O
Canonical SMILES:
CC(CSCC1OC(C(C1O)O)n1cnc2c1ncnc2N)C
InChI:
InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)
InChIKey:
JDDUQGRUPLKDNT-UHFFFAOYSA-N

Cite this record

CBID:131518 http://www.chembase.cn/molecule-131518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-amino-9H-purin-9-yl)-5-{[(2-methylpropyl)sulfanyl]methyl}oxolane-3,4-diol
IUPAC Traditional name
2-(6-aminopurin-9-yl)-5-{[(2-methylpropyl)sulfanyl]methyl}oxolane-3,4-diol
Synonyms
5′-Deoxy-5′-S-isobutylthioadenosine
5′-S-(2-Methylpropyl)-5′-thioadenosine
5′-Isobutylthio-5′-deoxyadenosine
CAS Number
35899-54-8
MDL Number
MFCD00056008
PubChem SID
162225796
PubChem CID
4034740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4034740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 12.4718275  H Acceptors
H Donor LogD (pH = 5.5) 0.41687512 
LogD (pH = 7.4) 0.5303666  Log P 0.5320325 
Molar Refractivity 87.8226 cm3 Polarizability 34.23664 Å3
Polar Surface Area 119.31 Å2

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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