Home > Compound List > Compound details
20244-86-4 molecular structure
click picture or here to close

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-9H-purin-7-ium-6-olate

ChemBase ID: 112541
Molecular Formular: C11H15N5O5
Molecular Mass: 297.2673
Monoisotopic Mass: 297.10731861
SMILES and InChIs

SMILES:
C[n+]1cn(C2OC(CO)C(O)C2O)c2c1c([O-])nc(N)n2
Canonical SMILES:
OCC1OC(C(C1O)O)n1c[n+](c2c1nc(N)nc2[O-])C
InChI:
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)
InChIKey:
OGHAROSJZRTIOK-UHFFFAOYSA-N

Cite this record

CBID:112541 http://www.chembase.cn/molecule-112541.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-9H-purin-7-ium-6-olate
IUPAC Traditional name
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpurin-7-ium-6-olate
Synonyms
3-METHYL-2-HYDROXYBENZOIC ACID
CAS Number
20244-86-4
PubChem SID
162097347
PubChem CID
4277139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05224569 external link Add to cart Please log in.
Data Source Data ID
PubChem 4277139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.770023  H Acceptors
H Donor LogD (pH = 5.5) -5.620537 
LogD (pH = 7.4) -5.620879  Log P -5.6205206 
Molar Refractivity 80.8655 cm3 Polarizability 26.956036 Å3
Polar Surface Area 153.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224569 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle