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Z1004587206 structure
Z1004587206 structure

Z1004587206

Iupac Name:[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CAS No.:75607-67-9
Molecular Weight:365.214
1. Names and Identifiers
1.1 Name
Z1004587206
1.2 Synonyms

3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[1-(naphthalen-2-yl)propan-2-yl]urea MCULE-5473761556 MOLPORT-019-680-048

1.3 CAS No.
75607-67-9
1.4 CID
30751
1.5 Molecular Formula
C17H26N6O (isomer)
1.6 Inchi
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1
1.7 InChkey
GIUYCYHIANZCFB-FJFJXFQQSA-N
1.8 Canonical Smiles
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)F)N
1.9 Isomers Smiles
C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N
2. Properties
3.1 Melting point
203°C(dec.)(lit.)
3.1 Refractive index
1.878
3.1 Precise Quality
365.05400
3.1 PSA
195.88000
3.1 logP
-1.14270
3. Safety and Handling
4.1 WGK Germany
3
4.1 RTECS
UO7440900
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

H361 Suspected of damaging 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:365.214g/mol
  • Molecular Formula:C17H26N6O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:365.05366293
  • Monoisotopic Mass:365.05366293
  • Complexity:514
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:186
  • Heavy Atom Count:24
  • 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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