3D Mol Similar

ZINC49006505

Iupac Name：[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

CAS No.：63-37-6

Molecular Weight：323.2

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1. Names and Identifiers

1.1 Name: ZINC49006505
1.2 Synonyms: AKOS021811967 F3406-3945 MCULE-8344166489 MOLPORT-009-713-438 n-(4-(dimethylamino)benzyl)-1-(3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl)piperidine-4-carboxamide

1.3 CAS No.: 63-37-6

1.4 CID: 6131

1.5 Molecular Formula: C₁₉H₁₆N₂O₂S (isomer)

1.6 Inchi: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

1.7 InChkey: IERHLVCPSMICTF-XVFCMESISA-N

1.8 Canonical Smiles: C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

1.9 Isomers Smiles: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

2. Properties

3.1 Melting point: ~222 °C (dec.)

3.1 Refractive index: 9.8 ° (C=1, 0.5mol/L Na2HPO4)

3.1 Precise Quality: 323.05200

3.1 PSA: 187.17000

3.1 logP: -1.86480

3. Safety and Handling

4.1 Risk Statements: 20/21/22-36/37/38

4.1 Safety Statements: 24/25-37/39-36-26

4.1 RIDADR: HAZARD

4.1 WGK Germany: 3

4.1 RTECS: HA3980000

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：323.2g/mol
Molecular Formula：C_₁₉H_₁₆N_₂O_₂S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：323.05185141
Monoisotopic Mass：323.05185141
Complexity：531
Rotatable Bond Count：4
Hydrogen Bond Donor Count：5
Hydrogen Bond Acceptor Count：8
Topological Polar Surface Area：175
Heavy Atom Count：21
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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