1-Allyl-3,7-dimethyl-8-sulfophenylxanthine

HCID 1365CAS 149981-25-9
Substructure searchFind similar structures

Basic information

Standard SMILES
C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey
CDMZOKMMANFJMU-UHFFFAOYSA-N
Molecular formula
C16H16N4O5S
Average molar mass
376.4 g/mol
Monoisotopic mass
376.08414061

Names & identifiers

Preferred name
1-Allyl-3,7-dimethyl-8-sulfophenylxanthine
IUPAC
4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonic acid
English name
1-ALLYL-3,7-DIMETHYL-8-P-SULFOPHENYLXANTHINE, SODIUM SALT
Molecular formula
C16H16N4O5S
Molecular weight
376.39

Names & synonyms

149981-25-91-Allyl-3,7-dimethyl-8-sulfophenylxanthineDTXSID80274303RefChem:227392DTXCID702257831-Allyl-3,7-dimethyl-8-p-sulfophenylxanthine4-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)benzenesulfonic acidCHEMBL885844-(1-allyl-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)benzenesulfonic acid1-Allyl-3,7-dimethyl-8-sulfophenylxanthine sodium saltNCGC00015008-01Lopac-A-145
Show more names
1-ALLYL-3,7-DIMETHYL-8-P-SULFOPHENYLXANTHINE, SODIUM SALT4-[2,3,6,7-Tetrahydro-3,7-diMethyl-2,6-dioxo-1-(2-propenyl)-1H-purin-8-yl]benzenesulfonic AcidBenzenesulfonic acid, 4-[2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]-
Lopac0_000087MLS000860020SCHEMBL1319913HMS2235D11HMS3260A16HMS3371E10Tox21_500087BDBM50045344

Database identifiers

CAS
149981-25-9
PubChem CID
1365
DTXSID
DTXSID80274303
ChEMBL
CHEMBL88584
Nikkaji
J562.212C

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
121 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
26

Physicochemical properties

Melting point
300 °C · >300°C
storage temp.
-20 °C · -20°C Freezer
solubility
2 O: · H2O: soluble
form
Solid
color
white
Stability
Store tightly sealed at RT

Chemistry & industry

Applications

UsesA weak water soluble A2 adenosine receptor antagonist. UV lmax (log e, MeOH): 203 nm (4.45), 239 nm (4.34), 301 nm (4.26)

Suppliers7 total

武汉易泰科技有限公司上海分公司18930552037 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]

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