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Guanidinium urate monohydrate

PubChem CID
139206533
Structure
Guanidinium urate monohydrate_small.png
Guanidinium urate monohydrate_3D_Structure.png
Guanidinium urate monohydrate__Crystal_Structure.png
Molecular Formula
Synonyms
Guanidinium urate monohydrate
Molecular Weight
245.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Guanidinium urate monohydrate.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Poje, Nevenka; Poje, Mirko; Vicković, Ivan. Crystal structure of guanidinium urate monohydrate, C~5~H~3~N~4~O~3~ (CH~6~N~3~) · H~2~O. Zeitschrift für Kristallographie - New Crystal Structures 2000;215(4):583-584.
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P -1
Hall space group symbol
-P 1
Space group number
2
a
6.8720 Å
b
7.9750 Å
c
10.4770 Å
α
70.460 °
β
84.90 °
γ
66.260 °
Z
2
Z'
1
Component
1 x NC(=[NH2+])N (Guanidinium)
Component
1 x O (Water)
Component
1 x [O-]c1nc2[nH]c(=O)[nH]c2c(=O)[nH]1 (2,6,8-Trihydroxypurin-7-ide)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diaminomethylideneazanium;6,8-dioxo-7,9-dihydro-1H-purin-2-olate;hydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C5H4N4O3.CH5N3.H2O/c10-3-1-2(7-4(11)6-1)8-5(12)9-3;2-1(3)4;/h(H4,6,7,8,9,10,11,12);(H5,2,3,4);1H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

MTUZFUOWGJTWMY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C12=C(NC(=O)N1)N=C(NC2=O)[O-].C(=[NH2+])(N)N.O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C6H11N7O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
245.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
245.08725186 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
245.08725186 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
184Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
361
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
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