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2004-04-8 molecular structure
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2-[(6-amino-9H-purin-9-yl)oxy]-5-methylideneoxolane-3,4-diol

ChemBase ID: 105194
Molecular Formular: C10H11N5O4
Molecular Mass: 265.22544
Monoisotopic Mass: 265.08110386
SMILES and InChIs

SMILES:
Nc1ncnc2c1ncn2OC1OC(=C)C(O)C1O
Canonical SMILES:
C=C1OC(C(C1O)O)On1cnc2c1ncnc2N
InChI:
InChI=1S/C10H11N5O4/c1-4-6(16)7(17)10(18-4)19-15-3-14-5-8(11)12-2-13-9(5)15/h2-3,6-7,10,16-17H,1H2,(H2,11,12,13)
InChIKey:
NJWCNYOOUNSXHX-UHFFFAOYSA-N

Cite this record

CBID:105194 http://www.chembase.cn/molecule-105194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(6-amino-9H-purin-9-yl)oxy]-5-methylideneoxolane-3,4-diol
IUPAC Traditional name
2-[(6-aminopurin-9-yl)oxy]-5-methylideneoxolane-3,4-diol
Synonyms
U 7984
DECOYININE
CAS Number
2004-04-8
PubChem SID
162092263
PubChem CID
44134658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159025 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.124385  H Acceptors
H Donor LogD (pH = 5.5) -1.8007566 
LogD (pH = 7.4) -1.7590115  Log P -1.7584435 
Molar Refractivity 64.7567 cm3 Polarizability 24.35584 Å3
Polar Surface Area 128.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
AU6256000 expand Show data source
MSDS Link
Download expand Show data source
Purity
>95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159025 external link
(U 7984) Purity: >95% An adenine-ketose antibiotic which specifically blocks GMP synthase. It decreases intracellular GTP levels.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Suhadolnick, R.J., Nucleoside Antibiotics, 96-121 (1970).
  • • Glazebrook, M.A., J. Gen. Microbiol., 136: 581 (1990).
  • • Fouet, A. and Sonenshein, A.L., J. Bacteriol., 172: 835 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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