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MOLPORT-009-676-859 structure
MOLPORT-009-676-859 structure

MOLPORT-009-676-859

Iupac Name:9-[(2R,3R,4S,5R)-3,
4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CAS No.:146-80-5
Molecular Weight:284.22548
1. Names and Identifiers
1.1 Name
MOLPORT-009-676-859
1.2 Synonyms

[(4-bromothiophen-2-yl)methyl][2-(pyridin-2-yloxy)ethyl]amine hydrochloride AKOS032408648 c12h14brcln2os MCULE-3356556379

1.3 CAS No.
146-80-5
1.4 CID
64959
1.5 Molecular Formula
C15H20N6O4 (isomer)
1.6 Inchi
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
1.7 InChkey
UBORTCNDUKBEOP-UUOKFMHZSA-N
1.8 Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O
1.9 Isomers Smiles
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O
2. Properties
3.1 Melting point
144-147 °C
3.1 Refractive index
-52 ° (C=8, 0.3mol/L NaOH)
3.1 Vapour pressure
4.6E-29mmHg at 25°C
3.1 Precise Quality
284.07600
3.1 PSA
153.46000
3.1 logP
-2.97560
3. Safety and Handling
4.1 Safety Statements
24/25
4.1 WGK Germany
3
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:284.22548g/mol
  • Molecular Formula:C15H20N6O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:284.07568412
  • Monoisotopic Mass:284.07568412
  • Complexity:434
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:146
  • Heavy Atom Count:20
  • 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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