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436088-61-8 molecular structure
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2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]butanoic acid

ChemBase ID: 13135
Molecular Formular: C8H12N4O2S
Molecular Mass: 228.27148
Monoisotopic Mass: 228.06809664
SMILES and InChIs

SMILES:
c1(nc(cc(n1)N)N)SC(C(=O)O)CC
Canonical SMILES:
CCC(C(=O)O)Sc1nc(N)cc(n1)N
InChI:
InChI=1S/C8H12N4O2S/c1-2-4(7(13)14)15-8-11-5(9)3-6(10)12-8/h3-4H,2H2,1H3,(H,13,14)(H4,9,10,11,12)
InChIKey:
SXVWYWGXRFRYMV-UHFFFAOYSA-N

Cite this record

CBID:13135 http://www.chembase.cn/molecule-13135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]butanoic acid
IUPAC Traditional name
2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]butanoic acid
Synonyms
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid
CAS Number
436088-61-8
MDL Number
MFCD03043400
PubChem SID
160976442
PubChem CID
3148944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3148944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.284724  H Acceptors
H Donor LogD (pH = 5.5) -1.0586936 
LogD (pH = 7.4) -1.194264  Log P -1.0642389 
Molar Refractivity 60.7051 cm3 Polarizability 21.857206 Å3
Polar Surface Area 115.12 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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