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686301-48-4 molecular structure
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5-{[2-(6-amino-9H-purin-9-yl)ethyl]amino}pentan-1-ol

ChemBase ID: 155028
Molecular Formular: C12H20N6O
Molecular Mass: 264.3268
Monoisotopic Mass: 264.16985929
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(cn2)CCNCCCCCO)N
Canonical SMILES:
OCCCCCNCCn1cnc2c1ncnc2N
InChI:
InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)
InChIKey:
CVPTTZZCRDVGSU-UHFFFAOYSA-N

Cite this record

CBID:155028 http://www.chembase.cn/molecule-155028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[2-(6-amino-9H-purin-9-yl)ethyl]amino}pentan-1-ol
IUPAC Traditional name
5-{[2-(6-aminopurin-9-yl)ethyl]amino}pentan-1-ol
Synonyms
5-[[2-(6-Amino-9H-purin-9-yl)ethyl]amino]-1-pentanol; HTS 09836
NB001
HTS 09836
5-{[2-(6-Amino-9H-purin-9-yl)ethyl]amino}-1-pentanol
CAS Number
686301-48-4
MDL Number
MFCD03086724
PubChem SID
162249166
PubChem CID
2815031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2815031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843914  H Acceptors
H Donor LogD (pH = 5.5) -3.7180681 
LogD (pH = 7.4) -3.0527163  Log P -0.339951 
Molar Refractivity 74.6237 cm3 Polarizability 28.303358 Å3
Polar Surface Area 101.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: ≥24 mg/mL expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Pink Solid expand Show data source
white to tan powder expand Show data source
Melting Point
146-148°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Toxic Toxic (T) 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
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H20N6O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - SML0060 external link
Biochem/physiol Actions
NB001 is a selective orally active inhibitor of adenylyl cyclase 1 (AC1). The compound has an analgesic effect in animal models of neuropathic pain, without any apparent side effects.
Toronto Research Chemicals - A628913 external link
Used for treatment of metabolic disorders such as: overweight, obesity, atherosclerosis, hypertension.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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