2'-O-Methyl-3'-Methyl-3'-Deoxy-Arabinofuranosyl-Thymine-5'-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C12H19N2O8P
PTK: 350.2616
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H19N2O8P
Phân tử khối
350.2616
Monoisotopic mass
350.087902106
InChI
InChI=1S/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9+,11+/m0/s1
InChI Key
InChIKey=MCXXETKRWYMFCI-WYOJIJJFSA-N
IUPAC Name
{[(2R,3S,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,4R,5R)-4-methoxy-3-methyl-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid
SMILES
CO[C@@H]1[C@@H](C)[C@H](COP(O)(O)=O)O[C@H]1N1C=C(C)C(=O)NC1=O
Độ hòa tan
4.89e+00 g/l
logP
-0.33
logS
-1.9
pKa (strongest acidic)
1.3
pKa (Strongest Basic)
-3.9
PSA
134.63 Å2
Refractivity
75.87 m3·mol-1
Polarizability
31.56 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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