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Home> Encyclopedia > Hot Product Listed T   > TETRAHYDROXY-1,4-BENZOQUINONE DISODIUM SALT
95648-77-4 structure

TETRAHYDROXY-1,4-BENZOQUINONE DISODIUM SALT

Iupac Name:trisodium;(2R,3S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(6-oxo-3H-purin-9-yl)oxolan-3-olate
CAS No.:95648-77-4
Molecular Weight:1542.444
Molecular Formula:C10H14CLNO2 (isomer)
Names and Identifiers
Synonyms

2,3,5,6-tetrahydroxy-1,4-benzoquinone, disodium salt 2,3,5,6-tetrahydroxy-1,4-benzoquinone,disodium salt 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, disodium salt 2,5-Dihydroxy-3,6-di(sodiooxy)-2,5-cyclohexadiene-1,4-dione DISODIUM SALT TETRAHYDROXYQUINONE Einecs 217-557-2 Nci 974 TETRAHYDROXY-1,4-BENZOQUINONE DISODIUM SALT Tetrahydroxy-p-benzoquinone diisodium salt TETRAHYDROXY-P-BENZOQUINONE DISODIUM SALT TETRAHYDROXYQUINONE DISODIUM SALT

Inchi
InChI=1S/3C10H14N4O13P3.3Na/c3*15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;;/h3*3-7H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19);;;/q3*-1;3*+1/t3*5-,6+,7+;;;/m000.../s1
InChkey
HTCBQWXMLDWCKE-QVFJBVLYSA-N
Canonical Smiles
C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[O-].C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[O-].C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[O-].[Na+].[Na+].[Na+]
Isomers Smiles
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC3=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Properties
Density
1.334
Boiling Point
450.3°C at 760 mmHg
Flash Point
°C
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:1542.444g/mol
  • Molecular Formula:C10H14CLNO2
  • Compound Is Canonicalized:True
  • Exact Mass:1541.9
  • Monoisotopic Mass:1541.9
  • Complexity:849
  • Rotatable Bond Count:24
  • Hydrogen Bond Donor Count:15
  • Hydrogen Bond Acceptor Count:42
  • Topological Polar Surface Area:754A^2
  • Heavy Atom Count:93
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:6
  • CACTVS Substructure Key Fingerprint: AAADcfB7/jOAAAAAAAAAAAAAAAAAAWLFiRIgQIAAAAAAAEAB+AAAHgAQCCAACBzhlgYFsBfMFRCo QQdxdICAgC0XEKABUIGoVECBSApAyCAeAIAPAALCAGCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
 
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