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1009341-51-8 molecular structure
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(2R,3S,5R)-2-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-1H-imidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 170779
Molecular Formular: C15H21N5O5
Molecular Mass: 351.35774
Monoisotopic Mass: 351.1542688
SMILES and InChIs

SMILES:
n1ncc2c(c1NC/C=C(/CO)\C)ncn2[C@H]1[C@H](C([C@H](O1)CO)O)O
Canonical SMILES:
OC/C(=C/CNc1nncc2c1ncn2[C@@H]1O[C@@H](C([C@@H]1O)O)CO)/C
InChI:
InChI=1S/C15H21N5O5/c1-8(5-21)2-3-16-14-11-9(4-18-19-14)20(7-17-11)15-13(24)12(23)10(6-22)25-15/h2,4,7,10,12-13,15,21-24H,3,5-6H2,1H3,(H,16,19)/b8-2+/t10-,12?,13+,15-/m1/s1
InChIKey:
HTHPRLCFWPOOIP-BBTRJMPKSA-N

Cite this record

CBID:170779 http://www.chembase.cn/molecule-170779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,5R)-2-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-1H-imidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2R,3S,5R)-2-(4-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}imidazo[4,5-d]pyridazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms
trans-Zeatin Riboside
6-[(E)-4-Hydroxy-3-methylbut-2-enylamino]-9-β-D-ribofuranosylpurine
CAS Number
1009341-51-8
PubChem SID
164226689
PubChem CID
71749128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946500 external link Add to cart
PubChem 71749128 external link
Data Source Data ID Price
TRC
H946500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.453981  H Acceptors
H Donor LogD (pH = 5.5) -2.3512642 
LogD (pH = 7.4) -2.3501964  Log P -2.350179 
Molar Refractivity 90.6714 cm3 Polarizability 34.72466 Å3
Polar Surface Area 145.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off White Powder-Tan Coloured Cast expand Show data source
Melting Point
180-182°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946500 external link
A well-known, highly active stimulant of cell divisions in plant tissue cultures.

REFERENCES

REFERENCES

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  • • D.S. Letham: Phytochemistry, 12, 2445 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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