5-Bromothienyldeoxyuridine
Thuốc Gốc
Small Molecule
CTHH: C13H13BrN2O5S
PTK: 389.222
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
389.222
Monoisotopic mass
387.972854873
InChI
InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
InChI Key
InChIKey=IGUZFFOBAZCVRK-VAOFZXAKSA-N
IUPAC Name
5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional IUPAC Name
5-(5-bromothiophen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=C(C2=CC=C(Br)S2)C(=O)NC1=O
Độ hòa tan
1.40e-01 g/l
logP
1
logS
-3.4
pKa (strongest acidic)
9.29
pKa (Strongest Basic)
-3
PSA
99.1 Å2
Refractivity
79.18 m3·mol-1
Polarizability
33.17 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
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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