5-[(3,4,5-Trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine;sulfate;trihydrate
PubChem CID
139064999
Structure
Molecular Formula
Synonyms
trimethoprim sulfate trihydrate
Molecular Weight
732.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2019-10-03
- Modify:2024-12-28
Chemical Structure Depiction
3D Conformer of Parent
COD Number
Associated Article
Thomas Muthiah, Packianathan; Umadevi, Balakrishnan; Stanley, Nithianantham; Shui, Xiugi; Eggleston, Drake S. Hydrogen bonding patterns in trimethoprim sulfate trihydrate [trimethoprim = 2,4-diamino-5-(3,4,5-methoxybenzyl)pyrimidine]. Acta Crystallographica Section E 2001;57(12):o1179-o1182. DOI: 10.1107/S1600536801018657
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
7.2290 Å
b
23.2420 Å
c
20.3730 Å
α
90 °
β
98.590 °
γ
90 °
Z
4
Z'
1
Residual factor
.0449
Component
2 x COc1cc(Cc2c[nH+]c(nc2N)N)cc(c1OC)OC (2,4-Diamino-5-(3,4,5-trimethoxy-benzyl)-pyrimidin-1-ium)
Component
3 x O (Water)
Component
1 x [O-]S(=O)(=O)[O-] (Sulfate)
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium-2,4-diamine;sulfate;trihydrate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/2C14H18N4O3.H2O4S.3H2O/c2*1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-5(2,3)4;;;/h2*5-7H,4H2,1-3H3,(H4,15,16,17,18);(H2,1,2,3,4);3*1H2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
OPRFZBMGDGAUML-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
COC1=CC(=CC(=C1OC)OC)CC2=C[NH+]=C(N=C2N)N.COC1=CC(=CC(=C1OC)OC)CC2=C[NH+]=C(N=C2N)N.O.O.O.[O-]S(=O)(=O)[O-]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C28H44N8O13S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
732.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
19
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
732.27485466 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
732.27485466 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
305Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
369
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
6
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
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Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll 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/
- PubChem
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