2-Carboxypropyl-Coenzyme A
Thuốc Gốc
Small Molecule
CTHH: C25H42N7O18P3S
PTK: 853.623
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H42N7O18P3S
Phân tử khối
853.623
Monoisotopic mass
853.151987801
InChI
InChI=1S/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,17+,18-,19+,23+/m0/s1
InChI Key
InChIKey=YLEVKEKTOJAHCY-KDBHINKISA-N
IUPAC Name
(2R)-3-[(2-{3-[(2S)-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)sulfanyl]-2-methylpropanoic acid
Traditional IUPAC Name
(2R)-3-[(2-{3-[(2S)-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)sulfanyl]-2-methylpropanoic acid
SMILES
C[C@@H](CSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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(O)=O
Độ hòa tan
3.90e+00 g/l
logP
-6.3
logS
-2.3
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
5.03
PSA
383.86 Å2
Refractivity
182.8 m3·mol-1
Polarizability
76.48 Å3
Rotatable Bond Count
22
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
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