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58-98-0 molecular structure
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1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one; bis(phosphoric acid)

ChemBase ID: 130103
Molecular Formular: C9H18N2O14P2
Molecular Mass: 440.191742
Monoisotopic Mass: 440.02332653
SMILES and InChIs

SMILES:
c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O.OP(=O)(O)O.OP(=O)(O)O
Canonical SMILES:
OP(=O)(O)O.OP(=O)(O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)O
InChI:
InChI=1S/C9H12N2O6.2H3O4P/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;2*1-5(2,3)4/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2*(H3,1,2,3,4)/t4-,6-,7-,8-;;/m1../s1
InChIKey:
PMPFLUWUGZHTOK-WFIJOQBCSA-N

Cite this record

CBID:130103 http://www.chembase.cn/molecule-130103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyrimidin-2-one; bis(phosphoric acid)
IUPAC Traditional name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyrimidin-2-one; bis(phosphoric acid)
Synonyms
Uridine diphosphate
CAS Number
58-98-0
PubChem SID
162224388
PubChem CID
23616153
1158
CHEMBL
130266
Chemspider ID
19952429
IUPHAR ligand ID
1749
MeSH Name
Uridine+diphosphate
Wikipedia Title
Uridine_diphosphate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7340865  H Acceptors
H Donor LogD (pH = 5.5) -2.0502665 
LogD (pH = 7.4) -2.2130325  Log P -2.0477414 
Molar Refractivity 52.8873 cm3 Polarizability 20.86257 Å3
Polar Surface Area 122.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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