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AKOS005188242 structure
AKOS005188242 structure

AKOS005188242

Iupac Name:1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CAS No.:58-96-8
Molecular Weight:244.20100
1. Names and Identifiers
1.1 Name
AKOS005188242
1.2 Synonyms

6,7-dimethoxy-1-(2h-tetrazol-5-ylmethyl)-1h-quinolin-4-one ZINC62718740

1.3 CAS No.
58-96-8
1.4 CID
6029
1.5 Molecular Formula
C16H25ClN2OS (isomer)
1.6 Inchi
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
1.7 InChkey
DRTQHJPVMGBUCF-XVFCMESISA-N
1.8 Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
1.9 Isomers Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
2. Properties
3.1 Melting point
163-167°C(lit.)
3.1 Refractive index
9 ° (C=2, H2O)
3.1 Precise Quality
244.07000
3.1 PSA
124.78000
3.1 logP
-2.85190
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
I; II; III
4.1 Hazard Class
6.1
4.1 RIDADR
HAZARD
4.1 WGK Germany
3
4.1 RTECS
YR1450000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:244.20100g/mol
  • Molecular Formula:C16H25ClN2OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:244.06953611
  • Monoisotopic Mass:244.06953611
  • Complexity:371
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:119
  • 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
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