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Home> Hot Product Listed M   > MLS000760510
40437-72-7 structure

MLS000760510

Iupac Name:3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CAS No.:40437-72-7
Molecular Weight:594.522
Molecular Formula:C20H16N2O5 (isomer)
Names and Identifiers
Synonyms

2-([(2,5-dimethylphenyl)thio]methyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid 2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3h-thieno[2,3-d]pyrimidine-6-carboxylic acid 2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3h,4h-thieno[2,3-d]pyrimidine-6-carboxylic acid 2-{[(2,5-dimethylphenyl)thio]methyl}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid AC1M2P1L AC1Q2GJ4 CHEMBL1560626 EN300-10417 HMS2761M21 mfcd06345765 MOLPORT-002-467-129 NE35931 smr000369778 ZINC2657856

Inchi
InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1
InChkey
OHOBPOYHROOXEI-JWMUNMLDSA-N
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
Properties
Melting Point
182-185℃
Computational chemical data
  • Molecular Weight:594.522g/mol
  • Molecular Formula:C20H16N2O5
  • Compound Is Canonicalized:True
  • Exact Mass:594.158
  • Monoisotopic Mass:594.158
  • Complexity:985
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:9
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:245A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCI AqBSAAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-371-86658258
  • Fax:86-371-86658258
  • Tel:86-28-85249238
  • Fax:86-28-85377358
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:0086-0917-8883868
  • Fax:0086-0917-3313696
 
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