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9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione
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ChemBase ID:
130201
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Molecular Formular:
C10H12N4O6
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Molecular Mass:
284.22548
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Monoisotopic Mass:
284.07568412
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SMILES and InChIs
SMILES:
O=c1[nH]c2c(ncn2[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)c(=O)[nH]1
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O
InChI:
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
InChIKey:
UBORTCNDUKBEOP-UUOKFMHZSA-N
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Cite this record
CBID:130201 http://www.chembase.cn/molecule-130201.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione
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IUPAC Traditional name
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Synonyms
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Xanthine riboside
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9-beta-D-Ribofuranosylxanthine
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Xanthosine
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.026443
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H Acceptors
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7
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H Donor
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5
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LogD (pH = 5.5)
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-1.8064616
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LogD (pH = 7.4)
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-1.8163598
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Log P
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-1.8063322
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Molar Refractivity
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62.2085 cm3
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Polarizability
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23.752626 Å3
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Polar Surface Area
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145.94 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Solubility
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Sparingly soluble in cold water; freely soluble in hot water
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Show
data source
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Melting Point
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Decomposes when heated
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent