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2956-16-3 molecular structure
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(2R,3S,4S,5R)-4,5,6-trihydroxy-2,3-bis(phosphonatooxy)hexanal; 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 130099
Molecular Formular: C15H22N2O18P2----
Molecular Mass: 580.285302
Monoisotopic Mass: 580.03428513
SMILES and InChIs

SMILES:
OC[C@@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](C=O)OP(=O)([O-])[O-].O=c1[nH]c(=O)n(cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Canonical SMILES:
O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-].OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C9H12N2O6.C6H14O12P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-3(9)5(10)6(18-20(14,15)16)4(2-8)17-19(11,12)13/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2-7,9-10H,1H2,(H2,11,12,13)(H2,14,15,16)/p-4/t4-,6-,7-,8-;3-,4+,5+,6-/m11/s1
InChIKey:
UYLAOKYVSPTOGT-UESRDHDISA-J

Cite this record

CBID:130099 http://www.chembase.cn/molecule-130099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R)-4,5,6-trihydroxy-2,3-bis(phosphonatooxy)hexanal; 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
(2R,3S,4S,5R)-4,5,6-trihydroxy-2,3-bis(phosphonatooxy)hexanal; uridine
Synonyms
Uridine diphosphate galactose
CAS Number
2956-16-3
PubChem SID
162224384
PubChem CID
1166
23615469
CHEMBL
1743884
Chemspider ID
19951534
MeSH Name
Uridine+diphosphate+galactose
Wikipedia Title
Uridine_diphosphate_galactose

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.33300525  H Acceptors 10 
H Donor LogD (pH = 5.5) -8.975671 
LogD (pH = 7.4) -11.741564  Log P -3.8154926 
Molar Refractivity 54.6046 cm3 Polarizability 24.076628 Å3
Polar Surface Area 222.6 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

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