Succinyl-Coenzyme A
Thuốc Gốc
Small Molecule
CAS: 604-98-8
CTHH: C25H40N7O19P3S
PTK: 867.607
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C25H40N7O19P3S
Phân tử khối
867.607
Monoisotopic mass
867.131252359
InChI
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18+,19-,20-,24+/m0/s1
InChI Key
InChIKey=VNOYUJKHFWYWIR-LJEXEIFSSA-N
IUPAC Name
4-[(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)sulfanyl]-4-oxobutanoic acid
Traditional IUPAC Name
4-[(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)sulfanyl]-4-oxobutanoic 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)NCCSC(=O)CCC(O)=O
Độ hòa tan
3.84e+00 g/l
logP
-7.2
logS
-2.4
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.98
PSA
400.93 Å2
Refractivity
183.1 m3·mol-1
Polarizability
76.76 Å3
Rotatable Bond Count
23
H Bond Acceptor Count
19
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
KEGG Compound
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