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ALBB-004347 structure
ALBB-004347 structure

ALBB-004347

Iupac Name:4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CAS No.: 66335-38-4
Molecular Weight:245.21
Modify Date.: 2022-02-11 09:53
1. Names and Identifiers
1.1 Name
ALBB-004347
1.2 Synonyms

(1s,2r,3r,4s)-3-(aminocarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid AKOS005171274 mfcd12030760 SBB047316

1.3 CAS No.
66335-38-4
1.4 CID
10037499
1.5 Molecular Formula
C22H17N3O2 (isomer)
1.6 Inchi
InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/t3-,5-,6-,8-/m1/s1
1.7 InChkey
YSNABXSEHNLERR-ZIYNGMLESA-N
1.8 Canonical Smiles
CC1C(C(C(O1)N2C=C(C(=NC2=O)N)F)O)O
1.9 Isomers Smiles
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=NC2=O)N)F)O)O
2. Properties
3.1 Melting point
196-198°C
3.1 Refractive index
1.7
3.1 Precise Quality
245.08100
3.1 PSA
110.60000
3.1 logP
-0.81510
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
26-36-37/39
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 1A

Reproductive toxicity, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H350 May cause cancer

H360 May damage fertility or the unborn child

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: 245.21g/mol
  • Molecular Formula: C22H17N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 245.08118403
  • Monoisotopic Mass: 245.08118403
  • Complexity: 411
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 108
  • Heavy Atom Count: 17
  • 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: AAADccBzOQAAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHwAQCAAACBThgAYDAANABgCoAAJmdACAAAEAAAAAAAAIABCDEAIAgAAOQAAHBgITAACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation