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164266215 molecular structure
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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

ChemBase ID: 210305
Molecular Formular: C8H11N3O6
Molecular Mass: 245.18944
Monoisotopic Mass: 245.06478509
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

Cite this record

CBID:210305 http://www.chembase.cn/molecule-210305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2S,3S,5S,6R)-3,5,6-trihydroxyoxan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
IUPAC Traditional name
2-[(2S,3S,5S,6R)-3,5,6-trihydroxyoxan-2-yl]-4H-1,2,4-triazine-3,5-dione
PubChem SID
164266215
PubChem CID
7068410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7068410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.781059  H Acceptors
H Donor LogD (pH = 5.5) -2.0681765 
LogD (pH = 7.4) -2.2149117  Log P -2.065935 
Molar Refractivity 50.551 cm3 Polarizability 20.132685 Å3
Polar Surface Area 131.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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