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1404-64-4 molecular structure
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N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide

ChemBase ID: 129592
Molecular Formular: C13H19N3O5S2
Molecular Mass: 361.43706
Monoisotopic Mass: 361.07661272
SMILES and InChIs

SMILES:
O=c1[nH]c(c(/C=C/C(=O)NC(CS(=O)CSC)CO)c(=O)[nH]1)C
Canonical SMILES:
CSCS(=O)CC(NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO
InChI:
InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)
InChIKey:
XKLZIVIOZDNKEQ-UHFFFAOYSA-N

Cite this record

CBID:129592 http://www.chembase.cn/molecule-129592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide
IUPAC Traditional name
N-[1-hydroxy-3-(methylsulfanyl)methanesulfinylpropan-2-yl]-3-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)prop-2-enamide
Synonyms
Sparsomycin
CAS Number
1404-64-4
PubChem SID
162223882
PubChem CID
5364216
CHEMBL
38707
Chemspider ID
4516413
KEGG ID
D05905
Unique Ingredient Identifier
6C940P63E7
Wikipedia Title
Sparsomycin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.925983  H Acceptors
H Donor LogD (pH = 5.5) -2.4822292 
LogD (pH = 7.4) -2.4834285  Log P -2.4821508 
Molar Refractivity 91.6654 cm3 Polarizability 34.5365 Å3
Polar Surface Area 124.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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