Propionyl Coenzyme A
Thuốc Gốc
Small Molecule
CAS: 317-66-8
CTHH: C24H40N7O17P3S
PTK: 823.597
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H40N7O17P3S
Phân tử khối
823.597
Monoisotopic mass
823.141423115
InChI
InChI=1S/C24H39N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H7-,25,26,27,28,32,36,37,38,39,40,41,42,43)/p+1/t13-,17+,18-,19+,23+/m0/s1
InChI Key
InChIKey=LWTHRDYFKLLFHX-ZAOFPIILSA-O
IUPAC Name
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-({[hydroxy({hydroxy[(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium
Traditional IUPAC Name
6-amino-9-[(2R,3R,4R,5S)-3-hydroxy-5-[({hydroxy[hydroxy(3S)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxyphosphoryl]oxyphosphoryl}oxy)methyl]-4-(phosphonooxy)oxolan-2-yl]-1,3,7,9$l^{5}-purin-9-ylium
SMILES
CCC(=O)SCCNC(=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)[N+]1=c2ncnc(N)c2N=C1
Độ hòa tan
7.22e+00 g/l
logP
-6
logS
-2.1
pKa (strongest acidic)
0.71
pKa (Strongest Basic)
-3.8
PSA
361.18 Å2
Refractivity
190.18 m3·mol-1
Polarizability
73.41 Å3
Rotatable Bond Count
21
H Bond Acceptor Count
17
H Bond Donor Count
9
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading