8-(Dimethylamino)theophylline

HCID 95024

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Basic information

CAS: 5426-47-1
Standard SMILES: CN(C)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: QOFFIYLUCIEBBX-UHFFFAOYSA-N
Molecular formula: C9H13N5O2
Average molar mass: 223.23 g/mol
Monoisotopic mass: 223.10692467

Names & identifiers

Preferred name: 8-(Dimethylamino)theophylline
IUPAC: 8-(dimethylamino)-1,3-dimethyl-7H-purine-2,6-dione
English name: 8-Dimethylaminotheophylline
Molecular formula: C9H13N5O2
Molecular weight: 223.23

Names & synonyms

Theophylline, 8-(dimethylamino)-8-Dimethylaminotheophylline8-(Dimethylamino)theophyllineBEA7EP3DWL1H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-1,3-dimethyl-NSC 14107UNII-BEA7EP3DWLNSC-14107DTXSID102026148-(DIMETHYLAMINO)-3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE8-(DIMETHYLAMINO)-1,3-DIMETHYLXANTHINE1H-PURINE-2,6-DIONE, 8-(DIMETHYLAMINO)-3,9-DIHYDRO-1,3-DIMETHYL-

Show more names

8-(dimethylamino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-(Dimethylamino)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

RefChem:106853DTXCID401251051H-Purine-2,6-dione, 8-(dimethylamino)-3,7-dihydro-1,3-dimethyl-(9CI)5426-47-18-(dimethylamino)-1,3-dimethyl-7H-purine-2,6-dione8-(dimethylamino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneNSC14107Oprea1_432411

Database identifiers

CAS: 5426-47-1
PubChem CID: 95024
DTXSID: DTXSID10202614

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 72.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 332

Physicochemical properties

InChI: InChI=1S/C9H13N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3,(H,10,11)
InChIKey: QOFFIYLUCIEBBX-UHFFFAOYSA-N
SMILES: N1C2=C(N(C)C(=O)N(C)C2=O)NC=1N(C)C
FDA UNII: 7 EP3DWL · BEA7EP3DWL

Chemistry & industry

Upstream & downstream products

Upstream raw materials

6-Amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Suppliers4 total

深圳市悦荣科技有限公司0755-36694831 13316862761 · [email protected]

HBCChem, Inc.+1-510-219-6317 · [email protected]

Honest Joy Holdings Limited+86-0755-36694831 13717124449 · [email protected]

陕西缔都化学有限公司17691182729 17392216275 · [email protected]

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