An official website of the United States government

Cytosinium hydrogen chloranilate monohydrate

PubChem CID
139070546
Structure
Cytosinium hydrogen chloranilate monohydrate_small.png
Cytosinium hydrogen chloranilate monohydrate__Crystal_Structure.png
Molecular Formula
Synonyms
Cytosinium hydrogen chloranilate monohydrate
Molecular Weight
338.10 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Cytosinium hydrogen chloranilate monohydrate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Gotoh, Kazuma; Ishikawa, Rie; Ishida, Hiroyuki. Cytosinium hydrogen chloranilate monohydrate. Acta Crystallographica Section E 2006;62(10):o4738-o4740. DOI: 10.1107/S1600536806038943
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/n 1
Hall space group symbol
-P 2yn
Space group number
14
a
3.66560 Å
b
27.8941 Å
c
12.1499 Å
α
90 °
β
92.3075 °
γ
90 °
Z
4
Z'
1
Residual factor
0.034
Component
1 x O (Water)
Component
1 x O=c1[nH]ccc(=[NH2+])[nH]1 (6-amino-1H-pyrimidin-3-ium-2-one)
Component

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-amino-1H-pyrimidin-3-ium-2-one;2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;hydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H2Cl2O4.C4H5N3O.H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;5-3-1-2-6-4(8)7-3;/h9,12H;1-2H,(H3,5,6,7,8);1H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RYRBPSRRHFXJKO-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=C(NC(=O)[NH+]=C1)N.C1(=C(C(=O)C(=C(C1=O)Cl)[O-])Cl)O.O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C10H9Cl2N3O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
338.10 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
336.9868404 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
336.9868404 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
148Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
510
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
CONTENTS