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7355-55-7 molecular structure
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2-imino-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

ChemBase ID: 298794
Molecular Formular: C6H6N4O
Molecular Mass: 150.13804
Monoisotopic Mass: 150.05416083
SMILES and InChIs

SMILES:
c1c[nH]c2c1c(=O)[nH]c(=N)[nH]2
Canonical SMILES:
N=c1[nH]c(=O)c2c([nH]1)[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:298794 http://www.chembase.cn/molecule-298794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-imino-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
IUPAC Traditional name
2-imino-1H,3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
Synonyms
2-Amino-4-hydroxypyrrolo[2,3-d]pyrimidine
7-Deazaguanine
CAS Number
7355-55-7
MDL Number
MFCD00079103
PubChem SID
180684325
PubChem CID
96253

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 96253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.18362  H Acceptors
H Donor LogD (pH = 5.5) 0.5682289 
LogD (pH = 7.4) 0.5781226  Log P 0.5787842 
Molar Refractivity 50.2602 cm3 Polarizability 13.924921 Å3
Polar Surface Area 80.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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