N-Naphthalen-1-Ylmethyl-2'-[3,5-Dimethoxybenzamido]-2'-Deoxy-Adenosine
Thuốc Gốc
Small Molecule
CTHH: C30H30N6O6
PTK: 570.5958
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H30N6O6
Phân tử khối
570.5958
Monoisotopic mass
570.222682722
InChI
InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24+,26-,30+/m0/s1
InChI Key
InChIKey=OARVXDFNTLYMCJ-OYILCWTOSA-N
IUPAC Name
N-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-2-{6-[(naphthalen-1-ylmethyl)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-[(naphthalen-1-ylmethyl)amino]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=C2NCC1=CC=CC2=C1C=CC=C2
Độ hòa tan
1.82e-02 g/l
logP
2.18
logS
-4.5
pKa (strongest acidic)
13.3
pKa (Strongest Basic)
4.85
PSA
152.88 Å2
Refractivity
154.45 m3·mol-1
Polarizability
59.93 Å3
Rotatable Bond Count
9
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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