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thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, salt with (1s)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid (1:1), mono((1s)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate) (salt)

PubChem CID
71301375
Structure
thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, salt with (1s)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid (1:1), mono((1s)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate) (salt)_small.png
Molecular Formula
Synonyms
  • EINECS 304-948-9
  • 94293-56-8
  • Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, salt with (1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid (1:1), mono((1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate) (salt)
  • DTXSID90241405
  • Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, salt with (1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid (1:1), mono[(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate] (salt)
Molecular Weight
728.9 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2013-04-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, salt with (1s)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid (1:1), mono((1s)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate) (salt).png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C12H17N4OS.2C10H16O4S/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*7H,3-6H2,1-2H3,(H,12,13,14)/q+1;;/p-1/t;2*7?,10-/m.00/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

XXDMUJQCGZKBQV-QIJPPCKNSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1(C2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C.CC1(C2CC[C@@]1(C(=O)C2)CS(=O)(=O)[O-])C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C32H48N4O9S3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

94293-56-8

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
728.9 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
728.25834264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
728.25834264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
267 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
48
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1060
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

6.2 NORMAN Suspect List Exchange Classification

7 Information Sources

  1. ChemIDplus
    Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, salt with (1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid (1:1), mono((1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate) (salt)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0094293568
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, salt with (1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid (1:1), mono((1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate) (salt)
    https://comptox.epa.gov/dashboard/DTXSID90241405
  3. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, salt with (1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid (1:1), mono[(1S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonate] (salt)
    https://echa.europa.eu/substance-information/-/substanceinfo/100.095.365
  4. Wikidata
    Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, salt with (1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonic acid (1:1), mono((1S)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate) (salt)
    https://www.wikidata.org/wiki/Q83124914
  5. PubChem
  6. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
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