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2-(Furan-2-ylmethylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one structure
2-(Furan-2-ylmethylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one structure

2-(Furan-2-ylmethylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

Iupac Name:benzene-1,4-diol
CAS No.:123-31-9
Molecular Weight:110.11064
1. Names and Identifiers
1.1 Name
2-(Furan-2-ylmethylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
1.2 Synonyms

N2-(2-Furanylmethyl)-2'-deoxyadenosine N2-(2-Furanylmethyl)-2'-deoxyguanosine

1.3 CAS No.
123-31-9
1.4 CID
785
1.5 Molecular Formula
C8H8FNO3 (isomer)
1.6 Inchi
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
1.7 InChkey
QIGBRXMKCJKVMJ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1O)O
1.9 Isomers Smiles
C1=CC(=CC=C1O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
170-174℃
3.2 Vapour
1.91E-09mmHg at 25°C
3.3 Refractive Index
1.689
4. Safety and Handling
4.1 Risk Statements
R22;R40;R41;R43;R50;R68
4.2 Safety Statements
S26;S36/37/39;S61
4.3 HazardClass
9
4.3 Hazard Note
H302; H317; H318; H341; H351; H410
4.4 PackingGroup
III
4.5 Transport
UN 2662
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Skin sensitization, Category 1

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

H317 May cause an allergic skin reaction

H341 Suspected of causing genetic defects

H351 Suspected of causing cancer

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:110.11064g/mol
  • Molecular Formula:C8H8FNO3
  • XLogP3-AA:0.6
  • Exact Mass:110.036779
  • Monoisotopic Mass:110.036779
  • Complexity:54.9
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
  • This is benzene-1,4-diol. Its common name is quinol and hydroquinone. How is hydroquinone an accepted name since the functional group here is an alcohol and not a ketone? Is this the only such case or does it apply elsewhere too? This is benzene-1,2,4-triol also known as hydroxyquinol. How does the...
  • I want to understand why hydroquinone and 3H-pyrrole can or cannot act as ligands in transition metal complexes. If they are ligands, then what is their denticity? I'm trying to understand the overall co-ordination behaviour of these two molecules, so please consider all atoms and rings as possible...
  • At first I thought that both the OH groups would cancel out their dipole moments in hydroquinone. On reading further, I realized that because of the two different planar structures possible, it has a non-zero dipole moment. My textbook says the dipole moment of para -dichlorobenzene is zero. But by...
  • Hydroquinone (HQ; p-benzenediol; C6H6O2; CAS#123–31–9), exists in stems, leaves and juices of many plants in nature, is a chemical substance with a wide range of uses with major uses as a reducing agent in black and white photographic developing solutions, as an antioxidant and polymeri...
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