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Details

Stereochemistry ABSOLUTE
Molecular Formula C7H8N4O2.C6H14N2O2
Molecular Weight 326.3516
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of LYSINE THEOPHYLLINE

SMILES

NCCCC[C@H](N)C(O)=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O

InChI

InChIKey=UBLVUWUKNHKCJJ-ZSCHJXSPSA-N
InChI=1S/C7H8N4O2.C6H14N2O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;7-4-2-1-3-5(8)6(9)10/h3H,1-2H3,(H,8,9);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1

HIDE SMILES / InChI

Molecular Formula C6H14N2O2
Molecular Weight 146.1876
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

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

Substance Class Chemical
Created
by admin
on Fri Dec 15 18:08:32 UTC 2023
Edited
by admin
on Fri Dec 15 18:08:32 UTC 2023
Record UNII
O196W99W6K
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
LYSINE THEOPHYLLINE
Systematic Name English
THEOPHYLLINE LYSINE SALT [MI]
Common Name English
THEOPHYLLINE LYSINE
WHO-DD  
Systematic Name English
THEOPHYLLINE LYSINE SALT
MI  
Common Name English
Theophylline lysine [WHO-DD]
Common Name English
L-LYSINE, COMPD. WITH 3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE (1:1)
Systematic Name English
PAIDOMAL
Brand Name English
Code System Code Type Description
EPA CompTox
DTXSID40100407
Created by admin on Fri Dec 15 18:08:32 UTC 2023 , Edited by admin on Fri Dec 15 18:08:32 UTC 2023
PRIMARY
PUBCHEM
134381
Created by admin on Fri Dec 15 18:08:32 UTC 2023 , Edited by admin on Fri Dec 15 18:08:32 UTC 2023
PRIMARY
CAS
85531-28-8
Created by admin on Fri Dec 15 18:08:32 UTC 2023 , Edited by admin on Fri Dec 15 18:08:32 UTC 2023
NON-SPECIFIC STOICHIOMETRY
MERCK INDEX
m10706
Created by admin on Fri Dec 15 18:08:32 UTC 2023 , Edited by admin on Fri Dec 15 18:08:32 UTC 2023
PRIMARY Merck Index
FDA UNII
O196W99W6K
Created by admin on Fri Dec 15 18:08:32 UTC 2023 , Edited by admin on Fri Dec 15 18:08:32 UTC 2023
PRIMARY
ECHA (EC/EINECS)
281-314-7
Created by admin on Fri Dec 15 18:08:32 UTC 2023 , Edited by admin on Fri Dec 15 18:08:32 UTC 2023
PRIMARY
CAS
83920-54-1
Created by admin on Fri Dec 15 18:08:32 UTC 2023 , Edited by admin on Fri Dec 15 18:08:32 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY