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4244-47-7 molecular structure
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3-(6-amino-9H-purin-9-yl)propanoic acid

ChemBase ID: 160458
Molecular Formular: C8H9N5O2
Molecular Mass: 207.18936
Monoisotopic Mass: 207.07562455
SMILES and InChIs

SMILES:
n1cnc2c(c1N)ncn2CCC(=O)O
Canonical SMILES:
OC(=O)CCn1cnc2c1ncnc2N
InChI:
InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)
InChIKey:
QXAYJKFBMWMARF-UHFFFAOYSA-N

Cite this record

CBID:160458 http://www.chembase.cn/molecule-160458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-amino-9H-purin-9-yl)propanoic acid
IUPAC Traditional name
3-(6-aminopurin-9-yl)propanoic acid
Synonyms
3-(6-Amino-9H-purin-9-yl)propionic Acid
3-(6-Aminopurin-9-yl)propionic Acid
9-(2-Carboxyethyl)adenine
NSC 159708
NSC 81016
6-Amino-9H-purine-9-propanoic Acid
CAS Number
4244-47-7
PubChem SID
162254593
PubChem CID
255450

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A628895 external link Add to cart
PubChem 255450 external link
Data Source Data ID Price
TRC
A628895 external link Add to cart Please log in.
Data Source Data ID
PubChem 255450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8090107  H Acceptors
H Donor LogD (pH = 5.5) -2.3665779 
LogD (pH = 7.4) -3.815943  Log P -2.0493517 
Molar Refractivity 52.28 cm3 Polarizability 19.468607 Å3
Polar Surface Area 106.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A628895 external link
An analogue of Eritadenine (E600100) with hypocholesterolemic activity

REFERENCES

REFERENCES

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  • • Tensho, A. et al.: Yakug. Zas., 94, 708 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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