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Chemistry

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Also known as: Deoxyspergualin (hydrochloride), 140gsk1enz, Nkt 01, 864390-05-6, Heptanamide, 7-((aminoiminomethyl)amino)-n-(2-((4-((3-aminopropyl)amino)butyl)amino)-1-hydroxy-2-oxoethyl)-, hydrochloride (1:1), Heptanamide, 7-((aminoiminomethyl)amino)-n-(2-((4-((3-aminopropyl)amino)butyl)amino)-1-hydroxy-2-oxoethyl)-, monohydrochloride
Molecular Formula
C17H38ClN7O3
Molecular Weight
424.0  g/mol
InChI Key
FODMSVBVCPOQRL-UHFFFAOYSA-N
FDA UNII
140GSK1ENZ

Gusperimus
1 2D Structure

Gusperimus

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[2-[4-(3-aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide;hydrochloride
2.1.2 InChI
InChI=1S/C17H37N7O3.ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);1H
2.1.3 InChI Key
FODMSVBVCPOQRL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O.Cl
2.2 Other Identifiers
2.2.1 UNII
140GSK1ENZ
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Deoxyspergualin (hydrochloride)

2. 140gsk1enz

3. Nkt 01

4. 864390-05-6

5. Heptanamide, 7-((aminoiminomethyl)amino)-n-(2-((4-((3-aminopropyl)amino)butyl)amino)-1-hydroxy-2-oxoethyl)-, Hydrochloride (1:1)

6. Heptanamide, 7-((aminoiminomethyl)amino)-n-(2-((4-((3-aminopropyl)amino)butyl)amino)-1-hydroxy-2-oxoethyl)-, Monohydrochloride

7. Nsc356894

8. Bms 181173

9. Bmy 42215-1

10. Unii-140gsk1enz

11. Heptanamide, Trihydrochloride

12. Schembl317327

13. Chembl1996913

14. Q27895816

2.4 Create Date
2008-07-11
3 Chemical and Physical Properties
Molecular Weight 424.0 g/mol
Molecular Formula C17H38ClN7O3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count6
Rotatable Bond Count17
Exact Mass423.2724658 g/mol
Monoisotopic Mass423.2724658 g/mol
Topological Polar Surface Area181 Ų
Heavy Atom Count28
Formal Charge0
Complexity429
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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