165049-28-5

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Also known as: 165049-28-5, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-l-glutamic acid 1,5-diethyl ester 4-methylbenzenesulfonate, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic acid, 1215090-73-5, C31h37n5o9s, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-l-glutamic acid 1,5-diethyl ester 4-methylbenzenesulfonate

Molecular Formula

C₃₁H₃₇N₅O₉S

Molecular Weight

655.7 g/mol

InChI Key

UANBXQTVHOIGGQ-LMOVPXPDSA-N

1 2D Structure

165049-28-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C24H29N5O6.C7H8O3S/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1

2.1.3 InChI Key

UANBXQTVHOIGGQ-LMOVPXPDSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N.CC1=CC=C(C=C1)S(=O)(=O)O

2.1.5 Isomeric SMILES

CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N.CC1=CC=C(C=C1)S(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 165049-28-5

2. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-l-glutamic Acid 1,5-diethyl Ester 4-methylbenzenesulfonate

3. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic Acid

4. 1215090-73-5

5. C31h37n5o9s

6. N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-l-glutamic Acid 1,5-diethyl Ester 4-methylbenzenesulfonate

7. Schembl207059

8. Dtxsid80704872

9. Bcp09339

10. Mfcd12911689

11. Akos015896978

12. Ac-8121

13. Ds-16382

14. Cs-0151537

15. A24994

16. D70577

17. (s)-diethyl2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate4-methylbenzenesulfonate

18. 4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl-l-glutamic Acid Diethyl Ester P-toluenesulfonate Salt

19. 4-methylbenzene-1-sulfonic Acid--diethyl N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-l-glutamate (1/1)

20. Diethyl (2s)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;4-methylbenzenesulfonic Acid

21. N-(4-[2-(2-amino-4,7-dihydro-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl)-l-glutamic Acid Diethyl Ester P-toluenesulfonic Acid Salt

22. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-l-glutamic Acid Diethylester P-toluenesulfonic Acid Salt

23. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic Acid Diethylester P-toluenesulfonic Acid Salt

24. N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]l-glutamic Acid,1,5-diethyl Ester 4-methylbenzenesulfonate(1:1)

2.3 Create Date

2019-01-17

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₇N₅O₉S
Molecular Weight	655.7 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	228
Heavy Atom Count	46
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2