4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE
Thuốc Gốc
Small Molecule
CTHH: C6H8F3N3O7P2
PTK: 353.0864
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
353.0864
Monoisotopic mass
352.978957264
InChI
InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
InChI Key
InChIKey=UKNJCTHTCAKKNG-UHFFFAOYSA-N
IUPAC Name
[({[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
NC1=NC(=NC=C1CO[P@@](O)(=O)OP(O)(O)=O)C(F)(F)F
Độ hòa tan
1.63e+00 g/l
logP
-0.24
logS
-2.3
pKa (strongest acidic)
1.9
pKa (Strongest Basic)
1.21
PSA
165.09 Å2
Refractivity
61.93 m3·mol-1
Polarizability
23.87 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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