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57939-39-6 molecular structure
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6-amino-2-(butylsulfanyl)pyrimidin-4-ol

ChemBase ID: 311329
Molecular Formular: C8H13N3OS
Molecular Mass: 199.27332
Monoisotopic Mass: 199.07793305
SMILES and InChIs

SMILES:
n1c(nc(cc1N)O)SCCCC
Canonical SMILES:
CCCCSc1nc(N)cc(n1)O
InChI:
InChI=1S/C8H13N3OS/c1-2-3-4-13-8-10-6(9)5-7(12)11-8/h5H,2-4H2,1H3,(H3,9,10,11,12)
InChIKey:
BYKCMDUPGDVVKB-UHFFFAOYSA-N

Cite this record

CBID:311329 http://www.chembase.cn/molecule-311329.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-(butylsulfanyl)pyrimidin-4-ol
IUPAC Traditional name
6-amino-2-(butylsulfanyl)pyrimidin-4-ol
Synonyms
6-amino-2-(butylthio)-4-pyrimidinol
CAS Number
57939-39-6
MDL Number
MFCD00725400

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.630555  LogD (pH = 7.4) 2.6332448 
Log P 2.6332834  Molar Refractivity 56.6583 cm3
Polarizability 20.738396 Å3 Polar Surface Area 72.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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