O5'-(4-(3-{2-[2-((R)-3-Hydroxy-4-(Trimethylammonio)-1-Oxo-Butyl)Sulfanyl-Ethylcarbamoyl]-Ethylcarbam
Thuốc Gốc
Small Molecule
CTHH: C28H49N8O18P3S
PTK: 910.718
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H49N8O18P3S
Phân tử khối
910.718
Monoisotopic mass
910.20983703
InChI
InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/t16-,17+,21-,22+,23+,27-/m1/s1
InChI Key
InChIKey=BBRISSLDTUHWKG-NBWGOZPRSA-N
IUPAC Name
[(2R)-4-[(2-{3-[(2R)-4-{[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium
Traditional IUPAC Name
[(2R)-4-[(2-{3-[(2R)-4-{[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}-2-hydroxy-3,3-dimethylbutanamido]propanamido}ethyl)sulfanyl]-2-hydroxy-4-oxobutyl]trimethylazanium
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)C[C@@H](O)C[N+](C)(C)C
Độ hòa tan
3.51e+00 g/l
logP
-10
logS
-2.4
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.95
PSA
386.69 Å2
Refractivity
211.09 m3·mol-1
Polarizability
83.96 Å3
Rotatable Bond Count
24
H Bond Acceptor Count
18
H Bond Donor Count
9
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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