1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-4-METHYL-1H-INDOLE
Thuốc Gốc
Small Molecule
CTHH: C14H18NO6P
PTK: 327.2696
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H18NO6P
Phân tử khối
327.2696
Monoisotopic mass
327.087173825
InChI
InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
InChI Key
InChIKey=UXXYPWCUINVUHL-BFHYXJOUSA-N
IUPAC Name
{[(2R,3S,5R)-3-hydroxy-5-(4-methyl-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,5R)-3-hydroxy-5-(4-methylindol-1-yl)oxolan-2-yl]methoxyphosphonic acid
SMILES
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=C(C)C=CC=C12
Độ hòa tan
1.15e+00 g/l
logP
1.8
logS
-2.5
pKa (strongest acidic)
1.23
pKa (Strongest Basic)
-3.2
PSA
101.15 Å2
Refractivity
78.14 m3·mol-1
Polarizability
31.52 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-2
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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