Malonyl-Coenzyme A
Thuốc Gốc
Small Molecule
CAS: 524-14-1
CTHH: C24H38N7O19P3S
PTK: 853.58
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H38N7O19P3S
Phân tử khối
853.58
Monoisotopic mass
853.115602295
InChI
InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17+,18-,19-,23+/m0/s1
InChI Key
InChIKey=LTYOQGRJFJAKNA-IJCONWDESA-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)sulfanyl]-3-oxopropanoic 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)sulfanyl]-3-oxopropanoic 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)CC(O)=O
Độ hòa tan
3.80e+00 g/l
logP
-7.1
logS
-2.4
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.97
PSA
400.93 Å2
Refractivity
178.55 m3·mol-1
Polarizability
74.19 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
KEGG Compound
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