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Home> Hot Product Listed 3   > (3R)-Hydrangel 8-O-glucoside pentaacetate
113852-37-2 structure

(3R)-Hydrangel 8-O-glucoside pentaacetate

Iupac Name:[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CAS No.:113852-37-2
Molecular Weight:279.189
Molecular Formula:C21H22O11 (isomer)
Names and Identifiers
Synonyms

(3R)-Hydrangenol 8-O-glucoside pentaacetate

Inchi
InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1
InChkey
VWFCHDSQECPREK-LURJTMIESA-N
Canonical Smiles
C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O
Isomers Smiles
C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O
Properties
Melting Point
260
Vapour
2.11E-17mmHg at 25°C
Refractive Index
1.656
Alpha
D20 -97.3° (c = 0.80 in water)
Safety and Handling
Risk Statements
25-38
Safety Statements
36-37-45
Hazard Note
H301; H315
Transport
UN 2811 6.1 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H341 Suspected of causing genetic defects

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

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

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

Computational chemical data
  • Molecular Weight:279.189g/mol
  • Molecular Formula:C21H22O11
  • Compound Is Canonicalized:True
  • Exact Mass:279.062
  • Monoisotopic Mass:279.062
  • Complexity:417
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:146A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzOAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHggQCCAACBThgAYBAANABhCo QCJmdICAAAEAAgAIAAAYABCDEAAAAAAFQAACFgITAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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