2''-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin
Thuốc Gốc
Small Molecule
CTHH: C28H57N7O14
PTK: 715.7907
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H57N7O14
Phân tử khối
715.7907
Monoisotopic mass
715.396349567
InChI
InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1
InChI Key
InChIKey=FJVLHNJZMYGVLT-XXJRHLBLSA-N
IUPAC Name
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-4-{2-[(3-aminopropyl)amino]ethoxy}-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)oxolan-3-yl]oxy}oxane-3,4-diol
Traditional IUPAC Name
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3R,4R,5S)-4-{2-[(3-aminopropyl)amino]ethoxy}-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)oxolan-3-yl]oxy}oxane-3,4-diol
SMILES
NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N
Độ hòa tan
2.92e+01 g/l
logP
-8.8
logS
-1.4
pKa (strongest acidic)
13.09
pKa (Strongest Basic)
10.48
PSA
374.37 Å2
Refractivity
164.53 m3·mol-1
Polarizability
72.47 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
21
H Bond Donor Count
14
Physiological Charge
7
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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