3D Mol Similar

5-Fluorocytidine

: Iupac Name：4-amino-1-[(2R,3R,4S,5R)-3,
4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one; CAS No.: 2341-22-2; Molecular Weight：261.207083; Modify Date.: 2022-11-29 09:20; Introduction: 5-Fluoropyrimidine nucleotides as probes of RNA structure using 19F-NMR spectroscopy 5-FluorocytidineSupplier View more+

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1. Names and Identifiers

: 1.1 Name; 5-Fluorocytidine; 1.2 Synonyms; (2'R,3'R,4'S,5'R)-4-Amino-1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidin-2-one 4-aMino-1-((2R 4-aMino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyMethyl)tetrahydrofuran-2-yl)-5-fluoropyriMidin-2(1H)-one 4-Amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-5-fluoro-2(1H)-pyrimidinone 4-Amino-5-fluor-1-(Β-D-ribofuranosyl)pyrimidin-2(1H)-on 5-Fluorcytidin 5-fluoro-2'-deoxycytidine 5-fluoro-cytidin 5-fluoro-cytidine 5-Fluoro-D-cytidine Cytidine, 5-fluoro- EINECS 234-122-2 fluorocytidine L-5-Fluorocytidine L-Β-Ribofuranosyl-5-fluoro-cytosine MFCD00210953; View all

1.3 CAS No.: 2341-22-2

1.4 CID: 16861

1.5 EINECS(EC#): 234-122-2

1.6 Molecular Formula: C9H12FN3O5 (isomer)

1.7 Inchi: InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1

1.8 InChIkey: STRZQWQNZQMHQR-UAKXSSHOSA-N

1.9 Canonical Smiles: C1=C(C(=NC(=O)N1C2C(C(C(O2)CO)O)O)N)F

1.10 Isomers Smiles: C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F

2. Properties

2.1 Density: 1.98

2.1 Melting point: 196-200℃

2.1 Boiling point: 511.4oCat 760 mmHg

2.1 Refractive index: 55 ° (C=1, MeOH)

2.1 Flash Point: 263.1oC

2.1 Precise Quality: 261.07600

2.1 PSA: 130.83000

2.1 logP: -1.84270

2.1 Appearance: white powder

2.2 Chemical Properties: White Powder

2.3 pKa: 13.48±0.70(Predicted)

2.4 StorageTemp: Keep in dark place,Inert atmosphere,2-8°C

3. Use and Manufacturing

3.1 Usage: 5-Fluoropyrimidine nucleotides as probes of RNA structure using 19F-NMR spectroscopy 5-FluorocytidineSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Hazard Declaration: H315

4.1 RIDADR: HAZARD

4.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.1 WGK Germany: 3

4.1 RTECS: HA3890000

4.1 Safety: Hazard Codes?of 5-Fluorocytidine (CAS NO.2341-22-2):?Xi,C
Risk Statements: 36/37/38-34?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R34: Causes burns.
Safety Statements: 26-45-36/37/39-27?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.?
S27: Take off immediately all contaminated clothing.
WGK Germany: 3
RTECS: HA3890000
Hazard Note: Irritant

4.2 Specification: White Powder
usageEng:5-Fluoropyrimidine nucleotides as probes of RNA structure using 19F-NMR spectroscopy
Safety Statements:26-36-45-36/37/39-27
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
27:Take off immediately all contaminated clothing

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
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. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

2341-22-2Total: 12 Synthesis Route

316-46-1 85 Suppliers

2341-22-2 162 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 122, # 42 p. 10259 - 10267
Yield: null

5040-18-6 1 Suppliers

2341-22-2 162 Suppliers

Literatures:
Chemistry of Heterocyclic Compounds (New York, NY, United States), , p. 533 - 536 Khimiya Geterotsiklicheskikh Soedinenii, , vol. 18, # 5 p. 699 - 702
Yield: null

4105-38-8 127 Suppliers

2341-22-2 162 Suppliers

Literatures:
Journal fuer Praktische Chemie (Leipzig), , vol. 331, # 5 p. 835 - 842
Yield: null

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8. Precursor and Product

precursor:

53294-73-8

128963-10-0

669055-50-9

175651-04-4

4105-38-8

5040-18-6

14215-97-5

55474-11-8

2560-60-3

316-46-1

128963-07-5

product :

37717-21-8

9. Other Information

9.0 Chemical Properties: White Powder

9.1 Uses: 5-Fluoropyrimidine nucleotides as probes of RNA structure using 19F-NMR spectroscopy

9.2 Mesh Entry Terms: 5-fluoro-cytidine

10. Computational chemical data

Molecular Weight: 261.207083g/mol
Molecular Formula: C₉H₁₂FN₃O₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 261.07609865
Monoisotopic Mass: 261.07609865
Complexity: 426
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 129
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 4
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: AAADccBzOQAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHwAQCAAACBThgAYBAANABgCoAAJmdACAAAEAAAAAAAAIABCDEAIAgAAOQAAHBgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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5-Fluorocytidine