{3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic
Thuốc Gốc
Small Molecule
CTHH: C11H20N2O9P2
PTK: 386.232
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H20N2O9P2
Phân tử khối
386.232
Monoisotopic mass
386.064403272
InChI
InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
InChI Key
InChIKey=JMZWWHLIKAYMPJ-SSDOTTSWSA-N
IUPAC Name
{[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxyphosphonic acid
SMILES
C[C@H](CNCC1=C(O)C(C)=NC=C1COP(O)(O)=O)OP(O)(O)=O
Độ hòa tan
2.62e+00 g/l
logP
-4.1
logS
-2.2
pKa (strongest acidic)
1.3
pKa (Strongest Basic)
9.81
PSA
178.67 Å2
Refractivity
82.99 m3·mol-1
Polarizability
33.56 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
9
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
1
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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