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Home> Encyclopedia > Hot Product Listed 5   > 5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid]
31282-04-9 structure

5'-Adenylic acid, 5'®P:5'''®P'-dianhydride withP,P'-(chloromethylene)bis[phosphonic acid]

Iupac Name:(3'R,3aS,4S,4'R,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol
CAS No.:31282-04-9
Molecular Weight:527.524
Molecular Formula:C7H14O (isomer)
Names and Identifiers
Synonyms

5'-Adenylicacid, 5'® beta,beta'-monochloromethylene diadenosine 5',5'''-P(1),P(4)-tetraphosphate P:5'''® P'-dianhydride with (chloromethylene)bis[phosphonicacid] (9CI)

Inchi
InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1
InChkey
GRRNUXAQVGOGFE-KPBUCVLVSA-N
Canonical Smiles
CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N
Properties
Density
1.51
Melting Point
160-180℃
Boiling Point
739°Cat760mmHg
Refractive Index
1.672
Flash Point
429.4°C
Safety and Handling
Risk Statements
R26/27/28;R41;R42/43
Safety Statements
S22;S26;S28;S36/37/39;S45
HazardClass
6.1
PackingGroup
I
Transport
UN 3462
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

Acute toxicity - Dermal, Category 2

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 2

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

H310 Fatal in contact with skin

H318 Causes serious eye damage

H330 Fatal if inhaled

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P262 Do not get in eyes, on skin, or on clothing.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P320 Specific treatment is urgent (see ... on this label).

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:527.524g/mol
  • Molecular Formula:C7H14O
  • Compound Is Canonicalized:True
  • Exact Mass:527.233
  • Monoisotopic Mass:527.233
  • Complexity:756
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:272A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:15
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7PAAAAAAAAAAAAAAAAAAAASAAAAA0SIAAAAAAAEgAAAAAHgAQCAAACDzxgAcCCALABgAA AAAAAAAAAAAAAAAAAIAIAAATEAIAwAAnQAAHEAAXAAHw8C8AAAAAAAAAAAAAgAAUCACgAAAAAAAA AA==
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