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Guanosine, [P(R)]-2'-deoxy-2'-fluoro-5'-O-[(R)-hydroxymercaptophosphinyl]-P-thio-β-D-arabino-adenylyl-(3'→5')-3'-deoxy-3'-fluoro-, cyclic nucleotide structure
Guanosine, [P(R)]-2'-deoxy-2'-fluoro-5'-O-[(R)-hydroxymercaptophosphinyl]-P-thio-β-D-arabino-adenylyl-(3'→5')-3'-deoxy-3'-fluoro-, cyclic nucleotide structure

Guanosine, [P(R)]-2'-deoxy-2'-fluoro-5'-O-[(R)-hydroxymercaptophosphinyl]-P-thio-β-D-arabino-adenylyl-(3'→5')-3'-deoxy-3'-fluoro-, cyclic nucleotide

Iupac Name:3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CAS No.:480-19-3
Molecular Weight:316.265
1. Names and Identifiers
1.1 Name
Guanosine, [P(R)]-2'-deoxy-2'-fluoro-5'-O-[(R)-hydroxymercaptophosphinyl]-P-thio-β-D-arabino-adenylyl-(3'→5')-3'-deoxy-3'-fluoro-, cyclic nucleotide
1.2 CAS No.
480-19-3
1.3 CID
5281654
1.4 Molecular Formula
C27H36B3N3 (isomer)
1.5 Inchi
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
1.6 InChkey
IZQSVPBOUDKVDZ-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
1.8 Isomers Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
2. Properties
3.1 Melting point
307℃
3.1 Refractive index
1.74
3.1 Vapour pressure
5.79E-15mmHg at 25°C
3.1 Precise Quality
316.05800
3.1 PSA
120.36000
3.1 logP
2.29100
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22
4.1 WGK Germany
3
4.1 RTECS
LK9275450
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

Response

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:316.265g/mol
  • Molecular Formula:C27H36B3N3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:316.05830272
  • Monoisotopic Mass:316.05830272
  • Complexity:503
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:116
  • Heavy Atom Count:23
  • 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
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