Cytidine-5'-Monophosphate-5-N-Acetylneuraminic Acid
Thuốc Gốc
Small Molecule
CTHH: C20H31N4O16P
PTK: 614.4511
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
614.4511
Monoisotopic mass
614.147267476
InChI
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9-,10+,12+,13+,14+,15-,16+,17-,20+/m1/s1
InChI Key
InChIKey=TXCIAUNLDRJGJZ-XPVTVWDUSA-N
IUPAC Name
(2S,4R,5S,6S)-2-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional IUPAC Name
(2S,4R,5S,6S)-2-({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-5-acetamido-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES
CC(=O)N[C@H]1[C@H](O)C[C@@](O[P@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(N)=NC2=O)(O[C@@H]1[C@@H](O)[C@H](O)CO)C(O)=O
Độ hòa tan
3.63e+01 g/l
logP
-5.9
logS
-1.2
pKa (strongest acidic)
1.48
pKa (Strongest Basic)
-0.77
PSA
320.69 Å2
Refractivity
125.42 m3·mol-1
Polarizability
54.27 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
16
H Bond Donor Count
10
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading