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63-39-8 molecular structure
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({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

ChemBase ID: 3635
Molecular Formular: C9H15N2O15P3
Molecular Mass: 484.141083
Monoisotopic Mass: 483.96852768
SMILES and InChIs

SMILES:
O[C@H]1[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Canonical SMILES:
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChI:
InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
InChIKey:
PGAVKCOVUIYSFO-ZAKLUEHWSA-N

Cite this record

CBID:3635 http://www.chembase.cn/molecule-3635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
IUPAC Traditional name
@uridine 5'-triphosphate
Synonyms
Uridine 5'-Triphosphate
CAS Number
63-39-8
PubChem SID
46507277
160967073
PubChem CID
5746425

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 0.8752818  H Acceptors 12 
H Donor LogD (pH = 5.5) -10.07489 
LogD (pH = 7.4) -10.80498  Log P -3.382405 
Molar Refractivity 85.1843 cm3 Polarizability 35.133476 Å3
Polar Surface Area 258.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -0.07  LOG S -1.76 
Solubility (Water) 8.37e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB04005 external link
Item Information
Drug Groups experimental
Description Uridine 5'-(tetrahydrogen triphosphate). A uracil nucleotide containing three phosphate groups esterified to the sugar moiety. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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