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10082-93-6 molecular structure
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2-[(9H-purin-6-yl)amino]acetic acid

ChemBase ID: 113105
Molecular Formular: C7H7N5O2
Molecular Mass: 193.16278
Monoisotopic Mass: 193.05997449
SMILES and InChIs

SMILES:
c12c([nH]cn1)ncnc2NCC(=O)O
Canonical SMILES:
OC(=O)CNc1ncnc2c1nc[nH]2
InChI:
InChI=1S/C7H7N5O2/c13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6/h2-3H,1H2,(H,13,14)(H2,8,9,10,11,12)
InChIKey:
QQDOCXUDXYMTRL-UHFFFAOYSA-N

Cite this record

CBID:113105 http://www.chembase.cn/molecule-113105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(9H-purin-6-yl)amino]acetic acid
IUPAC Traditional name
(9H-purin-6-ylamino)acetic acid
Synonyms
(9H-Purin-6-ylamino)-acetic acid
CAS Number
10082-93-6
MDL Number
MFCD00520063
PubChem SID
162098302
PubChem CID
1241285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1241285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4298565  H Acceptors
H Donor LogD (pH = 5.5) -2.7861626 
LogD (pH = 7.4) -4.095605  Log P -2.3455412 
Molar Refractivity 48.1773 cm3 Polarizability 17.648958 Å3
Polar Surface Area 103.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-0.92994 expand Show data source
Purity
95+% expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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