Methylmalonyl-Coenzyme A
Thuốc Gốc
Small Molecule
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/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16-,17+,18-,22-/m1/s1
InChI Key
InChIKey=MZFOKIKEPGUZEN-MVQIFZLOSA-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-methyl-3-oxopropanoic 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-methyl-3-oxopropanoic acid
SMILES
C[C@H](C(O)=O)C(=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)N1C=NC2=C1N=CN=C2N
Độ hòa tan
3.57e+00 g/l
logP
-6.5
logS
-2.4
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.97
PSA
400.93 Å2
Refractivity
183.13 m3·mol-1
Polarizability
76.54 Å3
Rotatable Bond Count
22
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
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