N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine
Thuốc Gốc
Small Molecule
CTHH: C29H32N6O6
PTK: 560.601
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C29H32N6O6
Phân tử khối
560.601
Monoisotopic mass
560.238332786
InChI
InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22+,23-,25+,29-/m1/s1
InChI Key
InChIKey=FDZQGEIYGFPMOB-USBJVFBQSA-N
IUPAC Name
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide
Traditional IUPAC Name
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(1R)-1,2,3,4-tetrahydronaphthalen-1-ylamino]purin-9-yl}oxolan-3-yl]-3,5-dimethoxybenzamide
SMILES
COC1=CC(=CC(OC)=C1)C(=O)N[C@@H]1[C@@H](O)[C@H](CO)O[C@H]1N1C=NC2=C1N=CN=C2N[C@@H]1CCCC2=CC=CC=C12
Độ hòa tan
4.44e-02 g/l
logP
2.17
logS
-4.1
pKa (strongest acidic)
13.3
pKa (Strongest Basic)
4.83
PSA
152.88 Å2
Refractivity
150.18 m3·mol-1
Polarizability
59.01 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
6
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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