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MOLPORT-020-148-599 structure
MOLPORT-020-148-599 structure

MOLPORT-020-148-599

Iupac Name:[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CAS No.: 18354-06-8
Molecular Weight:324.18
Modify Date.: 2022-03-19 19:09
1. Names and Identifiers
1.1 Name
MOLPORT-020-148-599
1.2 Synonyms

2-[(2-methoxyethyl)sulfanyl]-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole MCULE-4891046087 Z1066325692 ZINC66256902

1.3 CAS No.
18354-06-8
1.4 CID
18817
1.5 Molecular Formula
C13H9ClN2O3 (isomer)
1.6 Inchi
InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
1.7 InChkey
DJJCXFVJDGTHFX-CCXZUQQUSA-N
1.8 Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
1.9 Isomers Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
2. Properties
3.1 Refractive index
1.643
3.1 Precise Quality
327.03300
3.1 PSA
181.12000
3.1 logP
-2.73490
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: 324.18g/mol
  • Molecular Formula: C13H9ClN2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 324.03586699
  • Monoisotopic Mass: 324.03586699
  • Complexity: 517
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 9
  • Topological Polar Surface Area: 166
  • Heavy Atom Count: 21
  • Defined Atom Stereocenter Count: 4
  • 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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