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(3R,4S,5R)-2-[(6-chloro-9H-purin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
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ChemBase ID:
68226
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Molecular Formular:
C10H11ClN4O5
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Molecular Mass:
302.67114
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Monoisotopic Mass:
302.04179715
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SMILES and InChIs
SMILES:
n1cn(c2ncnc(c12)Cl)OC1[C@H](O)[C@H](O)[C@H](O1)CO
Canonical SMILES:
OC[C@H]1OC([C@@H]([C@@H]1O)O)On1cnc2c1ncnc2Cl
InChI:
InChI=1S/C10H11ClN4O5/c11-8-5-9(13-2-12-8)15(3-14-5)20-10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10?/m1/s1
InChIKey:
VWALXVRWDCQLCN-VTHZCTBJSA-N
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Cite this record
CBID:68226 http://www.chembase.cn/molecule-68226.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,4S,5R)-2-[(6-chloro-9H-purin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
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IUPAC Traditional name
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(3R,4S,5R)-2-[(6-chloropurin-9-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
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Synonyms
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6-Chloropurine-9-riboside
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.216737
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H Acceptors
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8
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H Donor
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3
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LogD (pH = 5.5)
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-1.5504196
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LogD (pH = 7.4)
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-1.5503021
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Log P
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-1.5502939
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Molar Refractivity
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66.8087 cm3
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Polarizability
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26.19174 Å3
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Polar Surface Area
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122.75 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent