4-(N,N-Dimethylamino)Cinnamoyl-Coa
Thuốc Gốc
Small Molecule
CTHH: C32H47N8O17P3S
PTK: 940.745
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H47N8O17P3S
Phân tử khối
940.745
Monoisotopic mass
940.199272344
InChI
InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25+,26-,27+,31+/m0/s1
InChI Key
InChIKey=WWUPGKDRUIPTRA-OBPDMEEPSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3S)-3-({2-[(2-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3S)-3-({2-[(2-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
O[C@@H](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)NCCC(=O)NCCSC(=O)\C=C\C1=CC=C(N(C)C)C=C1
Độ hòa tan
2.59e+00 g/l
logP
-5.5
logS
-2.6
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
5.12
PSA
366.87 Å2
Refractivity
217.05 m3·mol-1
Polarizability
88.46 Å3
Rotatable Bond Count
23
H Bond Acceptor Count
18
H Bond Donor Count
9
Physiological Charge
-4
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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