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7540-64-9 molecular structure
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{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}oxolan-2-yl]methoxy}phosphonic acid

ChemBase ID: 128955
Molecular Formular: C5H13O14P3
Molecular Mass: 390.069603
Monoisotopic Mass: 389.95181499
SMILES and InChIs

SMILES:
O=P(O[C@H]1O[C@@H]([C@@H](O)[C@H]1O)COP(=O)(O)O)(O)OP(=O)(O)O
Canonical SMILES:
O[C@H]1[C@H](O[C@@H]([C@H]1O)COP(=O)(O)O)OP(=O)(OP(=O)(O)O)O
InChI:
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
InChIKey:
PQGCEDQWHSBAJP-TXICZTDVSA-N

Cite this record

CBID:128955 http://www.chembase.cn/molecule-128955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}oxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}oxolan-2-yl]methoxyphosphonic acid
Synonyms
Phosphoribosyl pyrophosphate
CAS Number
7540-64-9
PubChem SID
162223257
PubChem CID
7339
CHEBI ID
17111
Chemspider ID
7062
DrugBank ID
DB01632
MeSH Name
Phosphoribosyl+pyrophosphate
Wikipedia Title
Phosphoribosyl_pyrophosphate

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0892768  H Acceptors 11 
H Donor LogD (pH = 5.5) -9.87841 
LogD (pH = 7.4) -11.540252  Log P -2.971135 
Molar Refractivity 62.5796 cm3 Polarizability 26.805841 Å3
Polar Surface Area 229.74 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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