Coa-S-Acetyl Tryptamine
Thuốc Gốc
Small Molecule
CTHH: C33H47N9O17P3S
PTK: 966.763
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H47N9O17P3S
Phân tử khối
966.763
Monoisotopic mass
966.202346349
InChI
InChI=1S/C33H47N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26+,27-,28-,32+/m0/s1
InChI Key
InChIKey=WEDBOMCWRKFRNZ-KOGRCXSVSA-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-[({[2-(indol-3-yl)ethyl]carbamoyl}methyl)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-[({[2-(indol-3-yl)ethyl]carbamoyl}methyl)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)NCCSCC(=O)NCCc1cnc2ccccc12
Độ hòa tan
2.66e+00 g/l
logP
-7.7
logS
-2.6
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
5.31
PSA
388.55 Å2
Refractivity
219.29 m3·mol-1
Polarizability
89.54 Å3
Rotatable Bond Count
24
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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