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41687-92-7 molecular structure
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2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol

ChemBase ID: 61449
Molecular Formular: C6H6N4O
Molecular Mass: 150.13804
Monoisotopic Mass: 150.05416083
SMILES and InChIs

SMILES:
n1c2c(c(nc1N)O)cc[nH]2
Canonical SMILES:
Nc1nc(O)c2c(n1)[nH]cc2
InChI:
InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
InChIKey:
OLAFFPNXVJANFR-UHFFFAOYSA-N

Cite this record

CBID:61449 http://www.chembase.cn/molecule-61449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol
IUPAC Traditional name
2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol
Synonyms
2-Amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol
2-Amino-4-hydroxy-pyrrolo-[2,3-d]-pyrimidine
7-Deazaguanine
CAS Number
41687-92-7
7355-55-7
MDL Number
MFCD00079103
PubChem SID
24893330
162027190
PubChem CID
96253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.429268  H Acceptors
H Donor LogD (pH = 5.5) 0.65670586 
LogD (pH = 7.4) 0.65670776  Log P 0.65671176 
Molar Refractivity 40.7022 cm3 Polarizability 14.854075 Å3
Polar Surface Area 87.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
tan crystalline expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~95% expand Show data source
Empirical Formula (Hill Notation)
C6H6N4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D1035 external link
Application
Ethidium bromide efficiently intercalates into synthetic duplex DNAs with 7-deazaguanine in place of guanine, but shows none of the fluorescence enhancement usually observed upon intercalation. 7-Deazaadenine-duplexes show about 70% of the expected fluorescence enhancement.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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