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2-[(2S,3S,5S,6R)-3,5,6-trihydroxyoxan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
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ChemBase ID:
210305
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Molecular Formular:
C8H11N3O6
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Molecular Mass:
245.18944
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Monoisotopic Mass:
245.06478509
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SMILES and InChIs
SMILES:
n1([C@H]2O[C@H]([C@H](C[C@@H]2O)O)O)c(=O)[nH]c(=O)cn1
Canonical SMILES:
O[C@H]1C[C@H](O)[C@@H](O[C@@H]1n1ncc(=O)[nH]c1=O)O
InChI:
InChI=1S/C8H11N3O6/c12-3-1-4(13)7(15)17-6(3)11-8(16)10-5(14)2-9-11/h2-4,6-7,12-13,15H,1H2,(H,10,14,16)/t3-,4-,6-,7+/m0/s1
InChIKey:
FOQXRBMDKGMLOC-SUAKCOOASA-N
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Cite this record
CBID:210305 http://www.chembase.cn/molecule-210305.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2S,3S,5S,6R)-3,5,6-trihydroxyoxan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
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IUPAC Traditional name
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2-[(2S,3S,5S,6R)-3,5,6-trihydroxyoxan-2-yl]-4H-1,2,4-triazine-3,5-dione
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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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7.781059
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-2.0681765
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LogD (pH = 7.4)
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-2.2149117
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Log P
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-2.065935
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Molar Refractivity
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50.551 cm3
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Polarizability
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20.132685 Å3
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Polar Surface Area
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131.69 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent