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63700-19-6 molecular structure
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trisodium (2S,3S,4S,5R,6R)-6-{[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

ChemBase ID: 132992
Molecular Formular: C15H19N2Na3O18P2
Molecular Mass: 646.230792
Monoisotopic Mass: 645.98011788
SMILES and InChIs

SMILES:
c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)O)O.[Na+].[Na+].[Na+]
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[O-])[O-])O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C15H22N2O18P2.3Na/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25;;;/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26);;;/q;3*+1/p-3/t4-,6-,7+,8+,9-,10-,11+,12-,14-;;;/m1.../s1
InChIKey:
XXXUNWUNTOMVIG-QWGSIYABSA-K

Cite this record

CBID:132992 http://www.chembase.cn/molecule-132992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium (2S,3S,4S,5R,6R)-6-{[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
IUPAC Traditional name
trisodium udp-α-D-glucuronate
Synonyms
UDP-GlcA
UDPGA
Uridine 5′-diphosphoglucuronic acid trisodium salt
Uridine-diphosphate-glucuronic acid trisodium salt
Uridine[5′]diphospho[1]-α-D-glucopyranosuronic acid trisodium salt
Uridine[5′]diphospho[1]-α-D-glucopyranosuronic acid 三钠盐
尿苷-二磷酸-葡萄糖醛酸 三钠盐
尿苷-5′-二磷酸葡糖醛酸 三钠盐
CAS Number
63700-19-6
MDL Number
MFCD03452710
PubChem SID
24900659
162227269
PubChem CID
16220076

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16220076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.716401  H Acceptors 15 
H Donor LogD (pH = 5.5) -11.289436 
LogD (pH = 7.4) -12.853641  Log P -4.6763334 
Molar Refractivity 114.9169 cm3 Polarizability 43.966633 Å3
Polar Surface Area 317.1 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble10 mg/mL, clear, colorless expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
98-100% expand Show data source
Impurities
≤10% water expand Show data source
≤4% solvent (ethanol) expand Show data source
Empirical Formula (Hill Notation)
C15H19N2Na3O18P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - U6751 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. U6751.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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