Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed 1   > 1,3,7-trimethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione
1405-10-3 structure

1,3,7-trimethyl-8-thioxo-3,7,8,9-tetrahydro-1H-purine-2,6-dione

Iupac Name:(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfuric acid
CAS No.:1405-10-3
Molecular Weight:712.722
Molecular Formula:C9H17NS (isomer)
Names and Identifiers
Synonyms

1H-purine-2,6-dione, 3,7,8,9-tetrahydro-1,3,7-trimethyl-8-thioxo-

Inchi
InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1
InChkey
OIXVKQDWLFHVGR-WQDIDPJDSA-N
Canonical Smiles
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N.OS(=O)(=O)O
Isomers Smiles
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]
(O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@
H]([C@@H](O4)CN)O)O)N)O)O)N
Properties
Density
1.315
Melting Point
>187°C (dec.)
Boiling Point
358.6°C at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
56 ° (C=10, H2O)
Alpha
D20 +54° (c = 2 in H2O)
HS Code
29419000
Safety and Handling
Risk Statements
R42/43
Safety Statements
23-36/37-45-22-36-24/25
Hazard Note
H317; H334
Reach Info
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

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:712.722g/mol
  • Molecular Formula:C9H17NS
  • Compound Is Canonicalized:True
  • Exact Mass:712.28
  • Monoisotopic Mass:712.28
  • Complexity:953
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:15
  • Hydrogen Bond Acceptor Count:23
  • Topological Polar Surface Area:436A^2
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:19
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7vgBAAAAAAAAAAAAAAAAAASAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABoAA AAAAADAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAA AA==
Recommended Suppliers
  • Tel:+86-(21)-67626003, 67626050
  • Fax:+86-(21)-67626011
  • Tel:+86-575-86165119 86165129 13906856234
  • Fax:+86-575-86165139
  • Tel:86-0571-85270505
  • Fax:86-0571-85270303
  • Tel:+1-(630)-766-2112
  • Fax:+1-(630)-766-2218
  • Tel:+44-(304)-616161
  • Fax:
  • Tel:+86-(10)-5165-9766
  • Fax:+86-(10)-8857-9127
  • Tel:+86-(10)-8859-8795
  • Fax:+86-(10)-8859-5011
  • Tel:+86-(574)-27666767
  • Fax:+86-(574)-56704282
  • Tel:+86-(21)-6612-5360
  • Fax:+86-(21)-6612-5362
  • Tel:+886-(4)-2483-1570, 2483-3897
  • Fax:+886-(4)-2483-2751, 2483-4706
Recommended Suppliers
  • Tel:+86-(21)-67626003, 67626050
  • Fax:+86-(21)-67626011
  • Tel:+86-575-86165119 86165129 13906856234
  • Fax:+86-575-86165139
  • Tel:86-0571-85270505
  • Fax:86-0571-85270303
  • Tel:+1-(630)-766-2112
  • Fax:+1-(630)-766-2218
  • Tel:+44-(304)-616161
  • Fax:
  • Tel:+86-(10)-5165-9766
  • Fax:+86-(10)-8857-9127
  • Tel:+86-(10)-8859-8795
  • Fax:+86-(10)-8859-5011
  • Tel:+86-(574)-27666767
  • Fax:+86-(574)-56704282
  • Tel:+86-(21)-6612-5360
  • Fax:+86-(21)-6612-5362
  • Tel:+886-(4)-2483-1570, 2483-3897
  • Fax:+886-(4)-2483-2751, 2483-4706
 
<