Thymidine-5'-(Dithio)Phosphate
Thuốc Gốc
Small Molecule
CTHH: C10H15N2O6PS2
PTK: 354.34
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H15N2O6PS2
Phân tử khối
354.34
Monoisotopic mass
354.010914114
InChI
InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8-/m1/s1
InChI Key
InChIKey=KMPXQZWMYQHTNT-GJMOJQLCSA-N
IUPAC Name
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl disulfanylphosphinate
Traditional IUPAC Name
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl disulfanylphosphinate
SMILES
CC1=CN([C@H]2C[C@@H](O)[C@H](COP(S)(S)=O)O2)C(=O)NC1=O
Độ hòa tan
5.28e-01 g/l
logP
0.25
logS
-2.8
pKa (strongest acidic)
0.87
pKa (Strongest Basic)
-3.2
PSA
105.17 Å2
Refractivity
74.27 m3·mol-1
Polarizability
31.78 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
4
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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