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1175-34-4 molecular structure
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({[({[(2R,3S,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

ChemBase ID: 177098
Molecular Formular: C9H15N2O15P3
Molecular Mass: 484.141083
Monoisotopic Mass: 483.96852768
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H](O[C@@H]1COP(=O)(OP(=O)(O)OP(=O)(O)O)O)c1c[nH]c(=O)[nH]c1=O)O)O
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
InChIKey:
VEWJOCYCKIZKKV-GBNDHIKLSA-N

Cite this record

CBID:177098 http://www.chembase.cn/molecule-177098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[({[(2R,3S,4R,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
IUPAC Traditional name
({[(2R,3S,4R,5S)-5-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
Synonyms
5-[5-O-[Hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]-2,4(1H,3H)pyrimidinedione
5-β-D-Ribofuranosyluracil 5'-Triphosphate
Pseudouridine Triphosphate
Pseudouridine 5'-Triphosphate, >85%
CAS Number
1175-34-4
PubChem SID
164233008
PubChem CID
20762852

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P839610 external link Add to cart
PubChem 20762852 external link
Data Source Data ID Price
TRC
P839610 external link Add to cart Please log in.
Data Source Data ID
PubChem 20762852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8952796  H Acceptors 12 
H Donor LogD (pH = 5.5) -10.744126 
LogD (pH = 7.4) -11.480615  Log P -4.067311 
Molar Refractivity 85.0597 cm3 Polarizability 35.133476 Å3
Polar Surface Area 267.71 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P839610 external link
Uridine analog as ribonucleate nucleotidyltransferase substrate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • •  Ginsberg, T., et al.: J. Biol. Chem., 243, 6300 ( (1968)
  • • Slapikoff, S., et al.: Biochemistry, 6, 3654 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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