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Theophylline Orcinol cocrystal dihydrate

PubChem CID
139198576
Structure
Theophylline Orcinol cocrystal dihydrate_small.png
Theophylline Orcinol cocrystal dihydrate__Crystal_Structure.png
Molecular Formula
Synonyms
Theophylline Orcinol cocrystal dihydrate
Molecular Weight
340.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Theophylline Orcinol cocrystal dihydrate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

1.3 Crystal Structures

COD Number
Associated Article
Sarma, Bipul; Saikia, Basanta. Hydrogen bond synthon competition in the stabilization of theophylline cocrystals. CrystEngComm 2014;16(22):4753-. DOI: 10.1039/c3ce42332h
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P b c a
Hall space group symbol
-P 2ac 2ab
Space group number
61
a
9.8095 Å
b
13.369 Å
c
23.858 Å
α
90.00 °
β
90.00 °
γ
90.00 °
Z
8
Z'
1
Residual factor
0.0491
Component
1 x Cc1cc(O)cc(c1)O (Orcinol)
Component
1 x Cn1c(=O)n(C)c2c(c1=O)[nH]cn2 (Theophylline)
Component
2 x O (Water)

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3-dimethyl-7H-purine-2,6-dione;5-methylbenzene-1,3-diol;dihydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C7H8N4O2.C7H8O2.2H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-5-2-6(8)4-7(9)3-5;;/h3H,1-2H3,(H,8,9);2-4,8-9H,1H3;2*1H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1=CC(=CC(=C1)O)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2.O.O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H20N4O6
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
340.33 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 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
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
340.13828437 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
340.13828437 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
112 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
350
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
4
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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