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1-[(2S,3S,4R,5R,6R)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]-1λ5-pyridin-1-ylium
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ChemBase ID:
170383
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Molecular Formular:
C16H20N2O8
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Molecular Mass:
368.3386
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Monoisotopic Mass:
368.12196561
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SMILES and InChIs
SMILES:
[C@H]1(C[C@H](N(C1=O)C)c1c[n+](ccc1)[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C(=O)[O-])O
Canonical SMILES:
O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)[n+]1cccc(c1)[C@@H]1C[C@H](C(=O)N1C)O)C(=O)[O-]
InChI:
InChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/t8-,9+,10+,11+,12-,13+,15-/m0/s1
InChIKey:
RQZAUCJAFHEEEZ-LXAYBOCESA-N
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Cite this record
CBID:170383 http://www.chembase.cn/molecule-170383.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2S,3S,4R,5R,6R)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]-1λ5-pyridin-1-ylium
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IUPAC Traditional name
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1-[(2S,3S,4R,5R,6R)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]-3-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]-1λ5-pyridin-1-ylium
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Synonyms
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1-β-D-Glucopyranuronosyl-3-[(2S,4R)-4-hydroxy-1-methyl-5-oxo-2-pyrrolidinyl]pyridinium Inner Salt
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trans-3'-Hydroxycotinine-N-glucuronide
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trans-3'-Hydroxy Cotinine N-β-D-Glucuronide
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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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2.846223
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-6.99908
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LogD (pH = 7.4)
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-6.9997625
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Log P
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-6.7702813
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Molar Refractivity
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95.2511 cm3
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Polarizability
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33.52751 Å3
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Polar Surface Area
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154.47 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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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Byrd, G., et al.: Drug Metab. Dispos., 20, 192 (1992)
- • Benowitz, N., et al.: Br. J. Clin. Pharmacol., 51, 53 (1992)
- • Hanioka, N., et al.: Xenobiotica, 31, 687 (1992)
- • Ethell, B., et al.: Biochem. Pharmacol., 65, 1441 (1992)
- • Yamanaka, H., et al.: Eur. J.
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PATENTS
PATENTS
PubChem Patent
Google Patent