EM-1745
Thuốc Gốc
Small Molecule
CTHH: C37H51N5O7
PTK: 677.8301
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
677.8301
Monoisotopic mass
677.378849011
InChI
InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25-,26-,27+,28+,31+,32-,33-,36-,37+/m1/s1
InChI Key
InChIKey=CKSDYJASHNGOOS-YNUFDGECSA-N
IUPAC Name
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]nonanoate
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1C[C@@H](CCCCCCCCC(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC3=C1N=CN=C3N)[C@H]2O
Độ hòa tan
5.59e-03 g/l
logP
4.92
logS
-5.1
pKa (strongest acidic)
10.32
pKa (Strongest Basic)
4.99
PSA
186.07 Å2
Refractivity
182.55 m3·mol-1
Polarizability
76.91 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
10
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
7
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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