Trypanothione
Thuốc Gốc
Small Molecule
CTHH: C27H49N9O10S2
PTK: 723.862
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H49N9O10S2
Phân tử khối
723.862
Monoisotopic mass
723.304380213
InChI
InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17+,18+,19-/m0/s1
InChI Key
InChIKey=PHDOXVGRXXAYEB-MANSERQUSA-N
IUPAC Name
(2R)-2-amino-4-{[(1R)-1-{[({3-[(4-{2-[(2S)-2-[(4S)-4-amino-4-carboxybutanamido]-3-sulfanylpropanamido]acetamido}butyl)amino]propyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
Traditional IUPAC Name
trypanothione
SMILES
N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](N)C(O)=O)C(O)=O
Độ hòa tan
1.21e-02 g/l
logP
-11
logS
-4.8
pKa (strongest acidic)
1.64
pKa (Strongest Basic)
10.57
PSA
313.27 Å2
Refractivity
176.8 m3·mol-1
Polarizability
74.97 Å3
Rotatable Bond Count
27
H Bond Acceptor Count
13
H Bond Donor Count
13
Physiological Charge
1
Number of Rings
0
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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