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ZINC49006505 structure
ZINC49006505 structure

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
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

5. Computational chemical data
  • Molecular Weight:323.2g/mol
  • Molecular Formula:C19H16N2O2S
  • 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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