9-(6-Deoxy-Beta-D-Allofuranosyl)-6-Methylpurine
Thuốc Gốc
Small Molecule
CTHH: C12H16N4O4
PTK: 280.2798
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H16N4O4
Phân tử khối
280.2798
Monoisotopic mass
280.11715502
InChI
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10-,12+/m0/s1
InChI Key
InChIKey=XJZDIUOABWMPLZ-DLOONRPBSA-N
IUPAC Name
(2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol
Traditional IUPAC Name
(2S,3R,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILES
C[C@H](O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2C
Độ hòa tan
8.73e+00 g/l
logP
-1.3
logS
-1.5
pKa (strongest acidic)
12.45
pKa (Strongest Basic)
4.22
PSA
113.52 Å2
Refractivity
67.19 m3·mol-1
Polarizability
27.58 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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