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63142-71-2 molecular structure
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trisodium ({[(2R,3S,4R,5R)-5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate

ChemBase ID: 177514
Molecular Formular: C8H12N4Na3O14P3
Molecular Mass: 550.089873
Monoisotopic Mass: 549.92559382
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1cnc(n1)C(=O)N)O)O.[Na+].[Na+].[Na+]
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc(n1)C(=O)N.[Na+].[Na+].[Na+]
InChI:
InChI=1S/C8H15N4O14P3.3Na/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(24-8)1-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H,21,22)(H2,16,17,18);;;/q;3*+1/p-3/t3-,4-,5-,8-;;;/m1.../s1
InChIKey:
BRRJCRUTNWTKKX-JWYZMMGYSA-K

Cite this record

CBID:177514 http://www.chembase.cn/molecule-177514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium ({[(2R,3S,4R,5R)-5-(3-carbamoyl-1H-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
IUPAC Traditional name
trisodium {[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy(hydrogen phosphonatooxy)phosphinate
Synonyms
1-[5-O-[Hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]-1H-1,2,4-triazole-3-carboxamide Trisodium
Ribavirin Triphosphate Trisodium
Virazole 5'-Triphosphate Trisodium
Ribavirin 5'-Triphosphate Trisodium Salt
CAS Number
63142-71-2
PubChem SID
164233424
PubChem CID
71752068

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R414505 external link Add to cart
PubChem 71752068 external link
Data Source Data ID Price
TRC
R414505 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752068 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.89883524  H Acceptors 13 
H Donor LogD (pH = 5.5) -9.920693 
LogD (pH = 7.4) -10.601975  Log P -3.402514 
Molar Refractivity 93.828 cm3 Polarizability 34.40236 Å3
Polar Surface Area 291.8 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
132-135°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R414505 external link
A metabolite of Ribavirin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Allen, L.B., et al.: J. Med. Chem., 21, 742 (1978)
  • • Zimmerman, T., et al.: Biochem. Pharmacol., 27, 709 (1978)
  • • Page, T., et al.: Int. J. Biochem., 22, 379 (1978)
  • • Lin, C., et al.: Antimicrob. Agents Chemother., 47, 1395 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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