Coa-S-Trimethylene-Acetyl-Tryptamine
Thuốc Gốc
Small Molecule
CTHH: C36H53N9O17P3S
PTK: 1008.842
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H53N9O17P3S
Phân tử khối
1008.842
Monoisotopic mass
1008.249296541
InChI
InChI=1S/C36H53N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29+,30-,31-,35+/m0/s1
InChI Key
InChIKey=OTVMELLORVUIRF-JNIGBQAFSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(4-{[2-(indol-3-yl)ethyl]carbamoyl}butyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(4-{[2-(indol-3-yl)ethyl]carbamoyl}butyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc1cnc2ccccc12
Độ hòa tan
2.10e+00 g/l
logP
-6.5
logS
-2.7
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
5.31
PSA
388.55 Å2
Refractivity
233.25 m3·mol-1
Polarizability
96.62 Å3
Rotatable Bond Count
27
H Bond Acceptor Count
18
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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