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550-33-4 molecular structure
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(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol

ChemBase ID: 111073
Molecular Formular: C10H12N4O4
Molecular Mass: 252.22668
Monoisotopic Mass: 252.08585488
SMILES and InChIs

SMILES:
n1c2cncnc2n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2
InChI:
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
InChIKey:
MRWXACSTFXYYMV-FDDDBJFASA-N

Cite this record

CBID:111073 http://www.chembase.cn/molecule-111073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol
IUPAC Traditional name
purine nucleoside
nebularine
Synonyms
Purine 9β-D-ribofuranoside
Nebularine
PURINE RIBOSIDE
CAS Number
550-33-4
EC Number
208-981-9
MDL Number
MFCD00022819
Beilstein Number
91539
PubChem SID
162096225
PubChem CID
68368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.454004  H Acceptors
H Donor LogD (pH = 5.5) -1.8643277 
LogD (pH = 7.4) -1.8565989  Log P -1.8564955 
Molar Refractivity 58.1817 cm3 Polarizability 23.381533 Å3
Polar Surface Area 113.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-180 °C expand Show data source
Optical Rotation
[α]20/D -46±2°, c = 1% in H2O expand Show data source
RTECS
UO9100000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H12N4O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217619 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 82590 external link
Other Notes
Substrate for adenosine deaminase1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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