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(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid hydrate
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ChemBase ID:
179607
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Molecular Formular:
C5H12O7
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Molecular Mass:
184.14458
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Monoisotopic Mass:
184.05830272
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SMILES and InChIs
SMILES:
OC[C@H]([C@@H]([C@@H](O)C(=O)O)O)O.O
Canonical SMILES:
OC[C@H]([C@@H]([C@H](C(=O)O)O)O)O.O
InChI:
InChI=1S/C5H10O6.H2O/c6-1-2(7)3(8)4(9)5(10)11;/h2-4,6-9H,1H2,(H,10,11);1H2/t2-,3+,4-;/m1./s1
InChIKey:
RCPZUAKQBMDQQP-HAYYNCRMSA-N
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Cite this record
CBID:179607 http://www.chembase.cn/molecule-179607.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid hydrate
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IUPAC Traditional name
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Synonyms
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Calcium D-Xylonate Hydrate
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D-Xylonic Acid Calcium Salt Hydrate
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.3931398
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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-4.873542
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LogD (pH = 7.4)
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-6.1840506
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Log P
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-2.7794094
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Molar Refractivity
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32.3085 cm3
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Polarizability
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13.306913 Å3
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Polar Surface Area
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118.22 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent