5-Bromo-2'-Deoxyuridine-5'-Monophosphate
Thuốc Gốc
Small Molecule
CTHH: C9H12BrN2O8P
PTK: 387.078
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H12BrN2O8P
Phân tử khối
387.078
Monoisotopic mass
385.951464529
InChI
InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChI Key
InChIKey=LHLHVDBXXZVYJT-DSYKOEDSSA-N
IUPAC Name
{[(2S,3R,5R)-5-(5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,5R)-5-(5-bromo-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid
SMILES
O[C@@H]1C[C@@H](O[C@H]1COP(O)(O)=O)N1C=C(Br)C(=O)NC1=O
Độ hòa tan
7.54e+00 g/l
logP
-0.81
logS
-1.7
pKa (strongest acidic)
1.23
pKa (Strongest Basic)
-3.2
PSA
145.63 Å2
Refractivity
69.54 m3·mol-1
Polarizability
28.95 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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