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Details

Stereochemistry ABSOLUTE
Molecular Formula C20H20N6O3.C6H14N4O2
Molecular Weight 566.6122
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CI-949 ARGINATE

SMILES

N[C@@H](CCCNC(N)=N)C(O)=O.COC1=CC2=C(C=C1)N(C(C(=O)NC3=NN=NN3)=C2OC(C)C)C4=CC=CC=C4

InChI

InChIKey=OHOCQQJBKBVAFF-VWMHFEHESA-N
InChI=1S/C20H20N6O3.C6H14N4O2/c1-12(2)29-18-15-11-14(28-3)9-10-16(15)26(13-7-5-4-6-8-13)17(18)19(27)21-20-22-24-25-23-20;7-4(5(11)12)2-1-3-10-6(8)9/h4-12H,1-3H3,(H2,21,22,23,24,25,27);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1

HIDE SMILES / InChI

Molecular Formula C6H14N4O2
Molecular Weight 174.201
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C20H20N6O3
Molecular Weight 392.4112
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
EM1J51043X
Record Status Validated (UNII)
Record Version