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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Antibiotic and antimicrobial agents  /  Others  /  Pharmaceuticals and Biochemicals
3-Methylthieno[2,3-e]-1,2,4-triazolo[4,3-c]pyrimidine structure
3-Methylthieno[2,3-e]-1,2,4-triazolo[4,3-c]pyrimidine structure

3-Methylthieno[2,3-e]-1,2,4-triazolo[4,3-c]pyrimidine

Iupac Name:9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CAS No.:12650-69-0
Molecular Weight:500.62
1. Names and Identifiers
1.1 Name
3-Methylthieno[2,3-e]-1,2,4-triazolo[4,3-c]pyrimidine
1.2 Synonyms

Thieno[2,3-e]-1,2,4-triazolo[4,3-c]pyrimidine, 3-methyl- Thieno[2,3-e]-s-triazolo[4,3-c]pyrimidine, 3-methyl-

1.3 CAS No.
12650-69-0
1.4 CID
446596
1.5 Molecular Formula
C7H2N6O8 (isomer)
1.6 Inchi
InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
1.7 InChkey
MINDHVHHQZYEEK-HBBNESRFSA-N
1.8 Canonical Smiles
CC(C1C(O1)CC2COC(C(C2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)C(C)O
1.9 Isomers Smiles
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)O)/C)[C@H](C)O
2. Properties
3.1 Melting point
77-780C
3.1 Refractive index
1.524
3.1 Vapour pressure
5.91E-21mmHg at 25°C
3.1 Precise Quality
500.29900
3.1 PSA
146.05000
3.1 logP
2.59250
3. Safety and Handling
4.1 Safety Statements
S2
4.1 WGK Germany
2
4.1 RTECS
RA6907000
4. 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

5. Computational chemical data
  • Molecular Weight:500.62g/mol
  • Molecular Formula:C7H2N6O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:500.29853298
  • Monoisotopic Mass:500.29853298
  • Complexity:694
  • Rotatable Bond Count:17
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:146
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:8
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
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