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MFCD13562956 molecular structure
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2-methoxy-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol

ChemBase ID: 50367
Molecular Formular: C7H9N3O2
Molecular Mass: 167.16526
Monoisotopic Mass: 167.06947654
SMILES and InChIs

SMILES:
n1c(c2c(nc1OC)CNC2)O
Canonical SMILES:
COc1nc(O)c2c(n1)CNC2
InChI:
InChI=1S/C7H9N3O2/c1-12-7-9-5-3-8-2-4(5)6(11)10-7/h8H,2-3H2,1H3,(H,9,10,11)
InChIKey:
HGEFMHBEAUVEAQ-UHFFFAOYSA-N

Cite this record

CBID:50367 http://www.chembase.cn/molecule-50367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
IUPAC Traditional name
2-methoxy-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
Synonyms
2-Methoxy-6,7-dihydro-5H-pyrrolo-[3,4-d]pyrimidin-4-ol
MDL Number
MFCD13562956
PubChem SID
162055130
PubChem CID
55279523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
053877 external link Add to cart Please log in.
Data Source Data ID
PubChem 55279523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.769654  H Acceptors
H Donor LogD (pH = 5.5) -2.2200253 
LogD (pH = 7.4) -0.4867561  Log P 0.25279045 
Molar Refractivity 42.7063 cm3 Polarizability 16.200363 Å3
Polar Surface Area 67.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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