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2D Structure
Also known as: 19046-78-7, Aspartyl adenylate, Succinyl amp, Adenylosuccinate, X1b4zj0iiv, Succinyladenosine 5'-monophosphate
Molecular Formula
C14H18N5O11P
Molecular Weight
463.29  g/mol
InChI Key
OFBHPPMPBOJXRT-VWJPMABRSA-N
FDA UNII
X1B4ZJ0IIV

N6-(1,2-Dicarboxyethyl)-AMP is a metabolite found in or produced by Saccharomyces cerevisiae.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
2.1.2 InChI
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
2.1.3 InChI Key
OFBHPPMPBOJXRT-VWJPMABRSA-N
2.1.4 Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
X1B4ZJ0IIV
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Aspartyl Adenylate

2.3.2 Depositor-Supplied Synonyms

1. 19046-78-7

2. Aspartyl Adenylate

3. Succinyl Amp

4. Adenylosuccinate

5. X1b4zj0iiv

6. Succinyladenosine 5'-monophosphate

7. N6-(1,2-dicarboxyethyl)-amp

8. L-aspartic Acid, N-[9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-6-yl]-

9. 2-[9-(3,4-dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-9h-purin-6-ylamino]-succinic Acid

10. Succinyladenosine Monophosphoric Acid

11. L-aspartic Acid, N-(9-(5-o-phosphono-beta-d-ribofuranosyl)-9h-purin-6-yl)-

12. N(6)-(1,2-dicarboxyethyl)amp

13. 2sa

14. Adenyl-succinic Acid

15. 6-succino-5'-adenylate

16. Unii-x1b4zj0iiv

17. 6-succino-5'-adenylic Acid

18. Schembl198136

19. N6-(1,2-dicarboxyethyl)amp

20. Succinyladenosine Monophosphorate

21. Dtxsid80864869

22. L-aspartic Acid, N-(9-(5-o-phosphono-.beta.-d-ribofuranosyl)-9h-purin-6-yl)-

23. D-ribofuranosyl)-9h-purin-6-yl]

24. Zinc4096207

25. Adenylosuccinic Acid, ~96% (hplc)

26. Db04418

27. (2s)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic Acid

28. Hy-127137

29. Cs-0093525

30. C03794

31. Q27095207

32. D-ribofuranosyl-9h-purin-6-yl) Mono(dihydrogen Phosphate) (ester)

33. N-(9-(5-o-phosphono-.beta.-d-ribofuranosyl)-9h-purin-6-yl)-l-aspartic Acid

34. (2s)-2-[(9-{(2r,3r,4s,5r)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-9h-purin-6-yl)amino]butanedioic Acid (non-preferred Name)

35. (2s)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]butanedioic Acid

36. (s)-2-((9-((2r,3r,4s,5r)-3,4-dihydroxy-5-((phosphonooxy)methyl)tetrahydrofuran-2-yl)-9h-purin-6-yl)amino)succinic Acid

37. (s)-2-((9-((2r,3r,4s,5r)-3,4-dihydroxy-5-((phosphonooxy)methyl)tetrahydrofuran-2-yl)-9h-purin-6-yl)amino)succinicacid

38. (s)-2-(9-((2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl)-9h-purin-6-ylamino)succinic Acid

2.4 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 463.29 g/mol
Molecular Formula C14H18N5O11P
XLogP3-3.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass463.07404340 g/mol
Monoisotopic Mass463.07404340 g/mol
Topological Polar Surface Area247 Ų
Heavy Atom Count31
Formal Charge0
Complexity725
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1