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

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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

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5. Computational chemical data

Molecular Weight：500.62g/mol
Molecular Formula：C_₇H_₂N_₆O_₈
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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