((2r,3s,5r)-3-Hydroxy-5-(4-Hydroxy-2-Oxo-3,4-Dihydropyrimidin-1(2h)-Yl)-Tetrahydrofuran-2-Yl)Methyld
Thuốc Gốc
Small Molecule
CTHH: C9H15N2O8P
PTK: 310.1978
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H15N2O8P
Phân tử khối
310.1978
Monoisotopic mass
310.056601978
InChI
InChI=1S/C9H15N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-8,12-13H,3-4H2,(H,10,14)(H2,15,16,17)/t5-,6+,7+,8-/m1/s1
InChI Key
InChIKey=ILSIYJVILUIVPM-VGRMVHKJSA-N
IUPAC Name
{[(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,5R)-3-hydroxy-5-[(4S)-4-hydroxy-2-oxo-3,4-dihydropyrimidin-1-yl]oxolan-2-yl]methoxyphosphonic acid
SMILES
O[C@@H]1C[C@@H](O[C@H]1COP(O)(O)=O)N1C=C[C@H](O)NC1=O
Độ hòa tan
9.82e+00 g/l
logP
-1.9
logS
-1.5
pKa (strongest acidic)
1.23
pKa (Strongest Basic)
-3.2
PSA
148.79 Å2
Refractivity
62.8 m3·mol-1
Polarizability
26.03 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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