771499-27-5
[(2-HEXYL-6-METHYL-5,7-DIOXO-8-PROPYL-5,6,7,8-TETRAHYDROPYRIMIDO[4,5-D]PYRIMIDIN-4-YL)THIO]ACETIC ACID
Name[(2-HEXYL-6-METHYL-5,7-DIOXO-8-PROPYL-5,6,7,8-TETRAHYDROPYRIMIDO[4,5-D]PYRIMIDIN-4-YL)THIO]ACETIC ACID
pro_formulaC18 H26 N4 O4 S
1Identification
【Name】
[(2-HEXYL-6-METHYL-5,7-DIOXO-8-PROPYL-5,6,7,8-TETRAHYDROPYRIMIDO[4,5-D]PYRIMIDIN-4-YL)THIO]ACETIC ACID
【CAS】
【MDL】
MFCD06347910
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C18 H26 N4 O4 S
【pro_molWeight】
394.493
【Inchi】
InChI=1S/C18H26N4O4S/c1-4-6-7-8-9-12-19-15-14(16(20-12)27-11-13(23)24)17(25)21(3)18(26)22(15)10-5-2/h4-11H2,1-3H3,(H,23,24)
【InChIKey】
InChIKey=KMSBHAKZUVLGMX-UHFFFAOYSA-N
【SMILES】
CCCCCCc1nc2c(c(n1)SCC(=O)O)c(=O)n(c(=O)n2CCC)C
【MOL File】
[(2-HEXYL-6-METHYL-5….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:1
pro_acceptors:8
XLogP3:3.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
[(2-HEXYL-6-METHYL-5,7-DIOXO-8-PROPYL-5,6,7,8-TETRAHYDROPYRIMIDO[4,5-D]PYRIMIDIN-4-YL)THIO]ACETIC ACID.cml