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Thymulin

  • Name Thymulin
  • EINECSN/A
  • CAS No. 63958-90-7
  • Density1.417 g/cm3
  • PSA451.86000
  • LogP-3.67790
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC33H54N12O15
  • Boiling Point1658.9 °C at 760 mmHg
  • Molecular Weight858.863
  • Flash Point957.1 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 63958-90-7 (SERUM THYMIC FACTOR)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data2

Thymulin Synthetic route

110523-43-8

pyroglutamyl-alanyl-Nε-benzyloxycarbonyllysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine 4-nitrobenzyl ester

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
With hydrogen; palladium In water; acetic acid for 12h; Ambient temperature;84%

Z-Pyr-Ala-Lys(Z)-Ser-Asn-Gly-Gly-Ser-Gln-ONb

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In acetic acid for 24h;52%
16948-04-2

Nα-tert-butyloxycarbonyl-Nε-benzyloxycarbonyllysine dicyclohexylammonium salt

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 94 percent / HOBT, WSCl, NMM / tetrahydrofuran / 16 h / 4 °C
2: 1.) TFA, anisole 2.) HOBT, WSCl, NMM / 1.) room temperature, 20 min 2.) DMF, 4 deg C, overnight
3: 1.) TFA, anisole 2.) NMM, HOBT, WSCl / 1.) room temperature, 20 min 2.) DMF, 0 deg C, overnight, 4 deg C
4: 94 percent / hydrazine hydrate / dimethylformamide; methanol / 48 h / Ambient temperature
6: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme
84983-67-5

tert.-butyloxycarbonylalanyl-Nε-benzyloxycarbonyllysyl-serine methyl ester

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 1.) TFA, anisole 2.) NMM, HOBT, WSCl / 1.) room temperature, 20 min 2.) DMF, 0 deg C, overnight, 4 deg C
2: 94 percent / hydrazine hydrate / dimethylformamide; methanol / 48 h / Ambient temperature
4: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme
Multi-step reaction with 5 steps
1: 88 percent / NaOH / methanol; H2O / 0.5 h / Ambient temperature
2: 1) triethylamine, 1-hydroxybenztriazole, N,N'-dicyclohexylcarbodiimide / 1) dimethylformamide, -10 deg C, 10 min, 2) 0 deg C, 2 h, room temperature, 8 h
3: 93 percent / hydrogen chloride / acetic acid; H2O / 0.75 h / Ambient temperature
4: 1) 1-hydroxybenztriazole, N,N'-dicyclohexylcarbodiimide 2) N-ethylpiperidine / 1) dimethylformamide, -10 deg C, 10 min, 2) 0 deg C, 2 h, then room temperature, 8 h
5: 84 percent / H2 / Pd-black / acetic acid; H2O / 12 h / Ambient temperature
View Scheme

Boc-Ser-Gln-ONb

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 1.) TFA, anisole 2.) HOBT, WSCl, NMM / 1.) room temperature, 20 min 2.) DMF, 4 deg C, overnight
2: 1.) TFA, anisole 2.) NMM / 1.) room temperature, 20 min 2.) DMF, room temperature, 18 h.
4: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme

Boc-Gly-Gly-Ser-Gln-ONb

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1.) TFA, anisole 2.) NMM / 1.) room temperature, 20 min 2.) DMF, room temperature, 18 h.
3: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme
84983-68-6

Z-Pyr-Ala-Lys(Z)-Ser-OMe

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 94 percent / hydrazine hydrate / dimethylformamide; methanol / 48 h / Ambient temperature
3: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme
84983-69-7

Z-Pyr-Ala-Lys(Z)-Ser-NHNH2

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme

Boc-Asn-Gly-Gly-Ser-Gln-ONb

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
2: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme
84983-66-4

Boc-Lys(Z)-Ser-OMe

63958-90-7

pyroglutamyl-alanyl-lysyl-seryl-glutaminyl-glycyl-glycyl-seryl-asparagine

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 1.) TFA, anisole 2.) HOBT, WSCl, NMM / 1.) room temperature, 20 min 2.) DMF, 4 deg C, overnight
2: 1.) TFA, anisole 2.) NMM, HOBT, WSCl / 1.) room temperature, 20 min 2.) DMF, 0 deg C, overnight, 4 deg C
3: 94 percent / hydrazine hydrate / dimethylformamide; methanol / 48 h / Ambient temperature
5: 52 percent / H2 / 10 percent Pd/C / aq. acetic acid / 24 h
View Scheme

Thymulin Specification

The Thymulin, with the CAS registry number 63958-90-7, is also known as Serum thymic factor. It belongs to the product category of Peptide. Thymulin is a nonapeptide produced by two distinct epithelial populations in the thymus. This chemical's molecular formula is C33H54N12O15 and molecular weight is 858.85. What's more, its IUPAC name is (2S)-4-Amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid. In addition, it must be stored in airtight containers at -20 °C and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, strong acid, strong alkali. 

Physical properties about Thymulin are: (1)ACD/LogP: -7.44; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -9.94; (4)ACD/LogD (pH 7.4): -9.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 27; (10)#H bond donors: 18; (11)#Freely Rotating Bonds: 31; (12)Polar Surface Area: 271.41 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 200.23 cm3; (15)Molar Volume: 605.7 cm3; (16)Polarizability: 79.37×10-24 cm3; (17)Surface Tension: 72.1 dyne/cm; (18)Density: 1.417 g/cm3; (19)Flash Point: 957.1 °C; (20)Enthalpy of Vaporization: 293.02 kJ/mol; (21)Boiling Point: 1658.9 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Uses of Thymulin: it can be used as drugs for primary and secondary immunodeficiency disease, immune function disorder disease, tumor adjunctive treatment, aplastic anemia, acute or chronic viral hepatitis, lupus erythematosus, rheumatoid arthritis, allergic asthma and so on. Besides, Thymulin can be used as an effector on proinflammatory mediators/cytokines. And researchers hope to develop drugs thwarting inflammatory processes associated with neurodegenerative diseases and even rheumatism with the help of thymulin analogs.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CO)CCC(=O)N)CO)CCCCN)C)[C@H]1NC(=O)CC1
(2) InChI: InChI=1/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)/t15-,16-,17-,18-,19-,20-,21-/m0/s1
(3) InChIKey: LIFNDDBLJFPEAN-BPSSIEEOBB

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