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237435-30-2 molecular structure
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6-phenyl-2-sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol

ChemBase ID: 53309
Molecular Formular: C12H9N3OS
Molecular Mass: 243.28436
Monoisotopic Mass: 243.04663292
SMILES and InChIs

SMILES:
c1(nc(c2c(n1)cc([nH]2)c1ccccc1)O)S
Canonical SMILES:
Sc1nc2cc([nH]c2c(n1)O)c1ccccc1
InChI:
InChI=1S/C12H9N3OS/c16-11-10-9(14-12(17)15-11)6-8(13-10)7-4-2-1-3-5-7/h1-6,13H,(H2,14,15,16,17)
InChIKey:
LZZXYDOPESJDGI-UHFFFAOYSA-N

Cite this record

CBID:53309 http://www.chembase.cn/molecule-53309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-phenyl-2-sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol
IUPAC Traditional name
6-phenyl-2-sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-ol
Synonyms
2-Mercapto-6-phenyl-5H-pyrrolo-[3,2-d]pyrimidin-4-ol
CAS Number
237435-30-2
MDL Number
MFCD17011876
PubChem SID
162058072
PubChem CID
10752739

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 10752739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.781132  H Acceptors
H Donor LogD (pH = 5.5) 3.1644375 
LogD (pH = 7.4) 3.162728  Log P 3.1644597 
Molar Refractivity 68.7007 cm3 Polarizability 28.431236 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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