(2S,3S,4R,5R,6R)-5-Amino-2-(Aminomethyl)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-Diamino-2-((2S,3R,
Các tên gọi khác (1) :
- JS5
Thuốc Gốc
Small Molecule
CTHH: C31H61N7O14
PTK: 755.8545
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H61N7O14
Phân tử khối
755.8545
Monoisotopic mass
755.427649695
InChI
InChI=1S/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
InChI Key
InChIKey=AHJDGUQMOYBKDU-WUTRCVLTSA-N
IUPAC Name
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)-4-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethoxy)oxolan-3-yl]oxy}oxane-3,4-diol
Traditional IUPAC Name
JS5
SMILES
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2OCCNC[C@@H]2CCCNC2)[C@H](N)[C@@H](O)[C@@H]1O
Độ hòa tan
2.77e+01 g/l
logP
-7.9
logS
-1.4
pKa (strongest acidic)
13.09
pKa (Strongest Basic)
10.66
PSA
360.38 Å2
Refractivity
176.59 m3·mol-1
Polarizability
77.86 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
21
H Bond Donor Count
14
Physiological Charge
7
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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