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Home> Encyclopedia > Hot Product Listed 6   > 6H-Purin-6-one,2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-, sodium salt (1:1)
27200-12-0 structure

6H-Purin-6-one,2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-, sodium salt (1:1)

Iupac Name:(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CAS No.:27200-12-0
EINECS(EC#): 223-615-8
Molecular Weight:320.253
Molecular Formula:C13H12N2O5S (isomer)
Names and Identifiers
Synonyms

1,9-dihydro-2-amino-9-(4-hydroxy-3- -6h-purin-6-onemonosodiumsalt 1,9-dihydro-2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-6h-purin-6-one monosodium salt 2-amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-6h-purin-6-one monosodium salt 6h-purin-6-one, 1,9-dihydro-2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-, monosodium salt 6H-Purin-6-one,2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-, monosodium salt(9CI) 9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine monosodium salt BRL 39123A BRL 39123D brl 39123-d c10h14n5o3.na D02124 LS-127211 Penciclovir sodium penciclovir sodium (usan) penciclovir sodium [usan] penciclovir, monosodium salt SCHEMBL133681

Inchi
InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1
InChkey
KJXSIXMJHKAJOD-LSDHHAIUSA-N
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Isomers Smiles
C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
Properties
Density
1.68
Boiling Point
280.4°C at 760 mmHg
Vapour
1.16E-25mmHg at 25°C
Refractive Index
1.798
Flash Point
179.4°C
HS Code
2942000000
Safety and Handling
Safety

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.

Toxicity
1.    

mnt-ivn-mus 640 µmol/kg/24H-I

    MUREAV    Mutation Research. 369 (1996),65.
Specification

  1,9-Dihydro-2-amino-9-(4-hydroxy-3-(hydroxymethyl)butyl)-6H-purin-6-one monosodium salt , its cas register number is 97845-62-0. It also can be called 2-Amino-1,9-dihydro-9-(4-hydroxy-3-(hydroxymethyl)butyl)-6H-purin-6-one monosodium salt ; 9-(4-Hydroxy-3-(hydroxymethyl)butyl)guanine monosodium salt ; BRL 39123-D ; Denavir ; Penciclovir sodium ; UNII-P06226385L .

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:320.253g/mol
  • Molecular Formula:C13H12N2O5S
  • Compound Is Canonicalized:True
  • Exact Mass:320.053
  • Monoisotopic Mass:320.053
  • Complexity:445
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:148A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCI AqBSAAICCAAkIAAAiAFGiMgNNzaGNRqCeWGl4BULuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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