Coa-S-Acetyl 5-Bromotryptamine
Thuốc Gốc
Small Molecule
CTHH: C33H47BrN9O17P3S
PTK: 1046.67
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H47BrN9O17P3S
Phân tử khối
1046.67
Monoisotopic mass
1045.120686
InChI
InChI=1S/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26+,27-,28-,32+/m0/s1
InChI Key
InChIKey=BBDVCGJBELWXIQ-KOGRCXSVSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[({[2-(5-bromo-1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[({[2-(5-bromo-1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCC1=CNC2=C1C=C(Br)C=C2
Độ hòa tan
2.04e+00 g/l
logP
-3.9
logS
-2.7
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.95
PSA
391.45 Å2
Refractivity
228.42 m3·mol-1
Polarizability
93 Å3
Rotatable Bond Count
24
H Bond Acceptor Count
17
H Bond Donor Count
11
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
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