Home > Compound List > Compound details
13146-72-0 molecular structure
click picture or here to close

9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 165978
Molecular Formular: C10H12N4O4
Molecular Mass: 252.22668
Monoisotopic Mass: 252.08585488
SMILES and InChIs

SMILES:
[nH]1cnc2c(c1=O)ncn2[C@H]1C(C[C@H](O1)CO)O
Canonical SMILES:
OC[C@@H]1CC([C@@H](O1)n1cnc2c1nc[nH]c2=O)O
InChI:
InChI=1S/C10H12N4O4/c15-2-5-1-6(16)10(18-5)14-4-13-7-8(14)11-3-12-9(7)17/h3-6,10,15-16H,1-2H2,(H,11,12,17)/t5-,6?,10+/m0/s1
InChIKey:
RPZDLTVHZJHPAW-GZRQHRFASA-N

Cite this record

CBID:165978 http://www.chembase.cn/molecule-165978.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Synonyms
1,9-Dihydro-9-(3’-deoxy-β-D-ribofuranosyl)-6H-purin-6-one
3'-Deoxyinosine
CAS Number
13146-72-0
PubChem SID
162260111
PubChem CID
57135916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D239760 external link Add to cart
PubChem 57135916 external link
Data Source Data ID Price
TRC
D239760 external link Add to cart Please log in.
Data Source Data ID
PubChem 57135916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.933947  H Acceptors
H Donor LogD (pH = 5.5) -1.7883899 
LogD (pH = 7.4) -1.799316  Log P -1.7882434 
Molar Refractivity 60.2347 cm3 Polarizability 22.450644 Å3
Polar Surface Area 108.97 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

TRC TRC
Toronto Research Chemicals - D239760 external link
An Inosine (I661000) analog with potential use as an antileishmanial drug. Used as an inhibiting agent in studies of Trypanosoma cruzi growth inside host cells in vitro. An impurity of the antiviral drug 2’,3’-Dideoxyinosine (D440950).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Morishige, K. et al.: Exp. Parasitol., 80, 665 (1995)
  • • Aoki, T. et al.: Adv. Exp. Med. Biol., 370, 499 (1995)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle