Aspartyl Adenylate

Synopsis, Chemistry

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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

Aspartyl Adenylate

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 Formula	C₁₄H₁₈N₅O₁₁P
Molecular Weight	463.29 g/mol
XLogP3	-3.2
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	9
Exact Mass	463.07404340 g/mol
Monoisotopic Mass	463.07404340 g/mol
Topological Polar Surface Area	247 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	725
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1