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Details

Stereochemistry ACHIRAL
Molecular Formula C7H8N4O2
Molecular Weight 180.164
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEOPHYLLINE ANHYDROUS

SMILES

CN1C2=C(N=CN2)C(=O)N(C)C1=O

InChI

InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

HIDE SMILES / InChI
Molecular Formula C7H8N4O2
Molecular Weight 180.164
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Unknown
123738
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:56:00 UTC 2023
Edited
by admin
on Fri Dec 15 15:56:00 UTC 2023
Record UNII
0I55128JYK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEOPHYLLINE ANHYDROUS
HSDB  
Common Name English
PENTOXIFYLLINE IMPURITY C [EP IMPURITY]
Common Name English
Theophylline [WHO-DD]
Common Name English
1,3-DIMETHYLXANTHINE
Systematic Name English
THEOPHYLLINE,ANHYDROUS [VANDF]
Common Name English
THEOPHYLLINE [USP-RS]
Common Name English
THEOPHYLLINE [MI]
Common Name English
THEOPHYLLINE, ANHYDROUS
Common Name English
NSC-2066
Code English
THEOPHYLLINE ANHYDROUS [HSDB]
Common Name English
DIMENHYDRINATE IMPURITY A [EP IMPURITY]
Common Name English
THEOPHYLLINE MELTING POINT STANDARD
USP-RS  
Common Name English
DOXOPHYLLINE METABOLITE M3
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C319
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
NCI_THESAURUS C221
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
NDF-RT N0000008118
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
NDF-RT N0000175790
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
WHO-ATC R03DB02
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
NDF-RT N0000008118
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
Code System Code Type Description
NSC
2066
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
EVMPD
SUB40136
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
SMS_ID
100000091484
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
DRUG BANK
DB00277
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
FDA UNII
0I55128JYK
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
MERCK INDEX
m10706
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY Merck Index
HSDB
3399
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
RXCUI
91178
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY RxNorm
DAILYMED
0I55128JYK
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
CAS
58-55-9
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
EPA CompTox
DTXSID5021336
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
CHEBI
28177
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
ECHA (EC/EINECS)
200-385-7
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
EVMPD
SUB15516MIG
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
PUBCHEM
2153
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
NCI_THESAURUS
C61968
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
RS_ITEM_NUM
1653117
Created by admin on Fri Dec 15 15:56:01 UTC 2023 , Edited by admin on Fri Dec 15 15:56:01 UTC 2023
PRIMARY
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SALT/SOLVATE -> PARENT
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SALT/SOLVATE -> PARENT
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SALT/SOLVATE -> PARENT
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SALT/SOLVATE -> PARENT
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TARGET->WEAK INHIBITOR
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SALT/SOLVATE -> PARENT
ADENOSINE RECEPTOR A1
TARGET -> INHIBITOR
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SALT/SOLVATE -> PARENT
PAULLINIA CUPANA SEED
PARENT -> CONSTITUENT ALWAYS PRESENT
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SALT/SOLVATE -> PARENT
Structure of THEOPHYLLINE CALCIUM SALICYLATE
SALT/SOLVATE -> PARENT
ADENOSINE RECEPTOR A2A
TARGET -> INHIBITOR
IC50
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SALT/SOLVATE -> PARENT
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SALT/SOLVATE -> PARENT
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METABOLIC ENZYME -> SUBSTRATE
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SALT/SOLVATE -> PARENT
Structure of THEOPHYLLINE
SOLVATE->ANHYDROUS
Structure of THEOPHYLLINE SODIUM GLYCINATE
SALT/SOLVATE -> PARENT
Related Record Type Details
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METABOLITE INACTIVE -> PARENT
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PARENT -> METABOLITE
Structure of 1,3-DIMETHYLURIC ACID
METABOLITE INACTIVE -> PARENT
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METABOLITE ACTIVE -> PARENT
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Structure of DIMENHYDRINATE
PARENT -> IMPURITY
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Structure of CAFFEINE
IMPURITY -> PARENT
CHROMATOGRAPHIC PURITY (HPLC/UV)
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Structure of ETOFYLLINE
IMPURITY -> PARENT
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Structure of THEOPHYLLINE ANHYDROUS
ACTIVE MOIETY
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