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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
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: C22H27N5O
  • 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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