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Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,8,8'-(1,4-butanediyl)bis[1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-
13089-44-6 structure

6H-Purin-6-one,8,8'-(1,4-butanediyl)bis[1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-

CAS No.:13089-44-6
EINECS(EC#): 213-348-5
Molecular Weight:265.229
Molecular Formula:C9H10N4O3S (isomer)
Names and Identifiers
Synonyms

8, {8-tetramethylenebis[2-thiotheophylline]} 8,8'-tetramethylenebis(2-thiotheophylline) 8,8-tetramethylene-bis-(2-thiotheophylline) 8,8-tetramethylenebis[2-thiotheophylline] 8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7h-purin-8-yl)butyl 8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7h-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-7h-purin-6-one AC1L46VP AKOS030567340 brn 1194378 CCG-37288 CHEMBL1409097 CTK5C1556 DTXSID10214934 HE372927 LS-149676 NCGC00014001 NCGC00014001-02 NCGC00097110-01 NCI60_042138 NCI95926 NCISTRUC1_001561 NCISTRUC2_001650 nsc 95926 nsc95926 nsc-95926 theophylline, 8,8'-tetramethylenebis(2-thio- Theophylline,8,8'-tetramethylenebis[2-thio- (7CI,8CI) theophylline,8'-tetramethylenebis[2-thio- ZINC1621552

Inchi
InChI=1S/C10H11N5O4/c11-7-4-8(13-2-12-7)15-9-6(19-10(15)14-4)5(17)3(1-16)18-9/h2-3,5-6,9,16-17H,1H2,(H2,11,12,13)/t3-,5-,6+,9-/m1/s1
InChkey
MQMVTEZRMYGLFD-FJFJXFQQSA-N
Canonical Smiles
C1=NC2=C(C(=N1)N)N=C3N2C4C(O3)C(C(O4)CO)O
Isomers Smiles
C1=NC2=C(C(=N1)N)N=C3N2[C@H]4[C@@H](O3)[C@@H]([C@H](O4)CO)O
Properties
Density
1.61
Vapour
1.27E-17mmHg at 25°C
Refractive Index
2.101
Flash Point
283.6°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:265.229g/mol
  • Molecular Formula:C9H10N4O3S
  • Compound Is Canonicalized:True
  • Exact Mass:265.081
  • Monoisotopic Mass:265.081
  • Complexity:374
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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