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6057-44-9 molecular structure
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dibarium(2+) ion (2S)-2-({5-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}formamido)butanedioate

ChemBase ID: 177842
Molecular Formular: C13H15Ba2N4O12P
Molecular Mass: 724.905561
Monoisotopic Mass: 725.85290257
SMILES and InChIs

SMILES:
[Ba+2].[Ba+2].Nc1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@H]1C([C@H]([C@H](O1)COP(=O)([O-])[O-])O)O
Canonical SMILES:
[O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)c1ncn(c1N)[C@@H]1O[C@@H]([C@@H](C1O)O)COP(=O)([O-])[O-].[Ba+2].[Ba+2]
InChI:
InChI=1S/C13H19N4O12P.2Ba/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27;;/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27);;/q;2*+2/p-4/t4-,5+,8-,9?,12+;;/m0../s1
InChIKey:
PPKOPCLLXBFYGS-NPWMYEBASA-J

Cite this record

CBID:177842 http://www.chembase.cn/molecule-177842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibarium(2+) ion (2S)-2-({5-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-1H-imidazol-4-yl}formamido)butanedioate
IUPAC Traditional name
dibarium(2+) ion (2S)-2-({5-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]imidazol-4-yl}formamido)butanedioate
Synonyms
N-[[5-Amino-1-(5-O-phosphono-β-D-ribofuranosyl)-1H-imidazol-4-yl]carbonyl]-L-aspartic Acid Barium Salt
N-[(5-Amino-1-β-D-ribofuranosylimidazol-4-yl)carbonyl]-L-aspartic Acid 5'-(Dihydrogen Phosphate) Barium Salt
Saicar Dibarium Salt
N-Succinyl-5-aminoimidazole-4-carboxamide Ribose 5'-Phosphate Dibarium Salt
CAS Number
6057-44-9
PubChem SID
164233752
PubChem CID
71752225

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S688795 external link Add to cart
PubChem 71752225 external link
Data Source Data ID Price
TRC
S688795 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2173138  H Acceptors 13 
H Donor LogD (pH = 5.5) -8.111787 
LogD (pH = 7.4) -12.394793  Log P -4.8253617 
Molar Refractivity 110.0835 cm3 Polarizability 35.29167 Å3
Polar Surface Area 275.31 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - S688795 external link
A metabolite of Purine. Purine metabolism by adenylosuccinasedeficient. Since adenosine is a potent inhibitor of neuronal function, depressing the release of several excitatory transmitters and causing direct hyperpolarization of neurons, it was possible

REFERENCES

REFERENCES

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  • • Gollub, E.G., et al.: J. Bacteriol., 78, 320 (1959)
  • • Srivastava, P.C., et al.: J. Med. Chem., 17, 1207 (1959)
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PATENTS

PATENTS

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INTERNET

INTERNET

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