5'-Deoxy-5'-(Methylthio)-Tubercidin
Thuốc Gốc
Small Molecule
CTHH: C12H16N4O3S
PTK: 296.345
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
296.345
Monoisotopic mass
296.094311088
InChI
InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
InChI Key
InChIKey=WBPLMFVTQMIPLW-MFYTUXHUSA-N
IUPAC Name
(2R,3R,4S,5S)-2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]oxolane-3,4-diol
Traditional IUPAC Name
(2R,3R,4S,5S)-2-{4-aminopyrrolo[2,3-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]oxolane-3,4-diol
SMILES
[H][C@]1(CSC)O[C@@]([H])(N2C=CC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
Độ hòa tan
4.64e+00 g/l
logP
0.2
logS
-1.8
pKa (strongest acidic)
12.47
pKa (Strongest Basic)
7.2
PSA
106.42 Å2
Refractivity
76.21 m3·mol-1
Polarizability
29.8 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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