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BAS 03352779 structure

BAS 03352779 structure

BAS 03352779

Iupac Name：1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione

CAS No.: 77887-20-8

Molecular Weight：328.32

Modify Date.: 2021-11-29 12:12

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1. Names and Identifiers

1.1 Name: BAS 03352779
1.2 Synonyms: 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide 2-(4-amino-5,6-dimethylthiopheno[2,3-d]pyrimidin-2-ylthio)-n-[2-(3,4-dimethoxy phenyl)ethyl]acetamide 2-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide AF-399/40634579 AKOS000527422 cambridge id 6623943 MOLPORT-000-417-373 ST056881 ZINC1895694

1.3 CAS No.: 77887-20-8

1.4 CID: 11659906

1.5 Molecular Formula: C₂₂H₂₇N₅O (isomer)

1.6 Inchi: InChI=1S/C17H16N2O5/c20-10-14-13(21)8-15(24-14)19-9-12(16(22)18-17(19)23)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20-21H,8,10H2,(H,18,22,23)/t13-,14+,15+/m0/s1

1.7 InChkey: HJLOBSRXCVPYOM-RRFJBIMHSA-N

1.8 Canonical Smiles: C1C(C(OC1N2C=C(C(=O)NC2=O)C#CC3=CC=CC=C3)CO)O

1.9 Isomers Smiles: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=CC=CC=C3)CO)O

2. Properties

3.1 Precise Quality: 328.10600

3.1 PSA: 104.81000

3.1 logP: -0.01060

3. 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

4. Computational chemical data

Molecular Weight: 328.32g/mol
Molecular Formula: C_₂₂H_₂₇N_₅O
Compound Is Canonicalized: True
XLogP3-AA:
Exact Mass: 328.10592162
Monoisotopic Mass: 328.10592162
Complexity: 611
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 99.1
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 3
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Precise Quality

4.Synthesis Route

5.Computational chemical data

6.Recommended Suppliers