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Aminophylline Dihydrate

CAT: 0013-GTR19153242-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19153242-01Size:25 g
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Description
Aminophylline Dihydrate (also known as Theophylline compound with ethylenediamine; CAS number: 5897-66-5) is a compound with a molecular weight of 456.47 Da and a purity of ≥98%.
CAS Number
5897-66-5
Product Name Alternative
Theophylline compound with ethylenediamine
Purity
≥98%
Solubility
Soluble in water (1g/5mL) . Insoluble in alcohol and ether.
Smiles
CN1C2=C (C (=O) N (C1=O) C) NC=N2.CN1C2=C (C (=O) N (C1=O) C) NC=N2.C (CN) N.O.O
Molecular Formula
C16H24N10O4 2H2O
Molecular Weight
456.47
Storage Conditions
Storage Temp: Ambient
Notes
For research use only.
Other Product Names
3,7-Dihydro-1,3-dimetheyl-1H-purine-2,6-dione

Chemical Information

1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine, hydrate (2:1:2)
CAS Number5897-66-5
PubChem CID17888414
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine;hydrate
Molecular FormulaC9H18N6O3
Molecular Weight258.28
Topological Polar Surface Area122
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity273
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N.O
InChI
InChI=1S/C7H8N4O2.C2H8N2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;/h3H,1-2H3,(H,8,9);1-4H2;1H2
InChIKey
BSLTXSYZKWXHKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, compd. with 1,2-ethanediamine, hydrate (2:1:2)
CAS: 5897-66-5
CID: 17888414
Formula: C9H18N6O3
MW: 258.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight258.28
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass258.14403846
Monoisotopic Mass258.14403846
Topological Polar Surface Area122 Ų
Heavy Atom Count18
Formal Charge0
Complexity273
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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