Theophylline monohydrate

CAT: 0024-sc-280133Size: 50 gDry Ice: NoHazardous: No

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CAT#:0024-sc-280133Size:50 g

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CAS Number

5967-84-0

Chemical Information

1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)

CAS Number	5967-84-0
PubChem CID	91268
IUPAC Name	1,3-dimethyl-7H-purine-2,6-dione;hydrate
Molecular Formula	C7H10N4O3
Molecular Weight	198.18
Topological Polar Surface Area	70.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	267

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2.O

InChI

InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2

InChIKey

INQSMEFCAIHTJG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5967-84-0

CID: 91268

Formula: C7H10N4O3

MW: 198.18

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	198.18
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	198.07529019
Monoisotopic Mass	198.07529019
Topological Polar Surface Area	70.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
sc-202835B	Theophylline
sc-202835	Theophylline
sc-202835A	Theophylline
sc-474577A	Theophylline-13C2d6
sc-474577	Theophylline-13C2d6
sc-66088	Theophylline (201)
sc-202836	7- (β-Hydroxyethyl) -theophylline
sc-210612	7-Ethyl Theophylline
sc-237085	Theophylline-7-acetic acid
sc-357961	7- (2,3-Dihydroxypropyl) theophylline