Alpha-Fluoro-Carboxymethyldethia Coenzyme a Complex
Thuốc Gốc
Small Molecule
CTHH: C23H37FN7O18P3
PTK: 811.4957
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H37FN7O18P3
Phân tử khối
811.4957
Monoisotopic mass
811.139195156
InChI
InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15+,16-,17-,21+/m0/s1
InChI Key
InChIKey=JYRBBNPCUSRRNJ-MJOCJWJMSA-N
IUPAC Name
(2S)-4-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}-2-fluorobutanoic acid
Traditional IUPAC Name
(2S)-4-{3-[(2R)-3-{[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}-2-fluorobutanoic 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)NCC[C@H](F)C(O)=O
Độ hòa tan
3.91e+00 g/l
logP
-7.3
logS
-2.3
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.98
PSA
383.86 Å2
Refractivity
165.56 m3·mol-1
Polarizability
69.89 Å3
Rotatable Bond Count
20
H Bond Acceptor Count
18
H Bond Donor Count
10
Physiological Charge
-5
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading