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Home> Encyclopedia > Hot Product Listed 2   > 2(1H)-Pyrimidinone,4-amino-1-(2-deoxy-b-L-erythro-pentofuranosyl)-
3155-71-3 structure

2(1H)-Pyrimidinone,4-amino-1-(2-deoxy-b-L-erythro-pentofuranosyl)-

Iupac Name:(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
CAS No.:3155-71-3
Molecular Weight:206.329
Molecular Formula:C17H24N2O4 (isomer)
Names and Identifiers
Synonyms

1-(2-deoxy-.alpha.-l-erythro-pentofuranosyl)cytosine 1-(2-deoxy-alpha-l-erythro-pentofuranosyl)cytosine 2'-Deoxy-L-cytidine 4-amino-1-((2r,4r,5s)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1h)-one 4-amino-1-[(2r,4r,5s)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 4-amino-1-[(2r,4r,5s)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one AC1L9R1L AJ-46323 AK153064 AKOS024260273 AX8074344 BETA-L-2'-DEOXYCYTIDINE BG00311298 Epcitabine erythro-furan-c FT-0651082 L-2'-deoxycytidine NV 02C Torcitabine ZINC3869838

Inchi
InChI=1S/C14H22O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10H,5-6,8-9H2,1-4H3/b11-7+
InChkey
FJCQUJKUMKZEMH-YRNVUSSQSA-N
Canonical Smiles
CC1=C(C(CCC1)(C)C)CC=C(C)C=O
Isomers Smiles
CC1=C(C(CCC1)(C)C)C/C=C(\C)/C=O
Properties
Density
2.16
Boiling Point
645.2°C at 760 mmHg
Refractive Index
1.469
Flash Point
110.7°C
HS Code
2912299000
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

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

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

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

Response

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:206.329g/mol
  • Molecular Formula:C17H24N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:206.167
  • Monoisotopic Mass:206.167
  • Complexity:305
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACI AihSgAAAAAAgAAAACAEAAEgAAAIAAQAAAAAAgAAIAYMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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