3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：244.20100g/mol
Molecular Formula：C_₁₆H_₂₅ClN_₂OS
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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