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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

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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：C_₁₅H_₂₀N_₆O_₄
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Refractive index

3.1 Vapour pressure

3.1 Precise Quality

3. Safety and Handling

4.1 Safety Statements

4.1 WGK Germany

6.Synthesis Route

7.Computational chemical data

8.Recommended Suppliers