Succinamide-Coa
Thuốc Gốc
Small Molecule
CTHH: C25H41N8O19P3
PTK: 850.5565
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H41N8O19P3
Phân tử khối
850.5565
Monoisotopic mass
850.170080706
InChI
InChI=1S/C25H41N8O19P3/c1-25(2,20(39)23(40)29-6-5-15(35)28-8-7-27-14(34)3-4-16(36)37)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(38)24(50-13)33-12-32-17-21(26)30-11-31-22(17)33/h11-13,18-20,24,38-39H,3-10H2,1-2H3,(H,27,34)(H,28,35)(H,29,40)(H,36,37)(H,44,45)(H,46,47)(H2,26,30,31)(H2,41,42,43)/t13-,18+,19-,20-,24+/m0/s1
InChI Key
InChIKey=WZEXTLJNSXEEHK-LJEXEIFSSA-N
IUPAC Name
3-[(2-{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}ethyl)carbamoyl]propanoic acid
Traditional IUPAC Name
3-[(2-{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}ethyl)carbamoyl]propanoic 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)NCCNC(=O)CCC(O)=O
Độ hòa tan
3.52e+00 g/l
logP
-8.4
logS
-2.4
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.99
PSA
412.96 Å2
Refractivity
178.55 m3·mol-1
Polarizability
75.54 Å3
Rotatable Bond Count
22
H Bond Acceptor Count
19
H Bond Donor Count
11
Physiological Charge
-5
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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