4-Carbamoyl-1-Beta-D-Ribofuranosyl-Imidazolium-5-Olate-5'-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C9H14N3O9P
PTK: 339.1959
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
339.1959
Monoisotopic mass
339.046765573
InChI
InChI=1S/C9H16N3O9P/c10-7(15)4-8(16)12(2-11-4)9-6(14)5(13)3(21-9)1-20-22(17,18)19/h3,5-6,9,11,13-14,16H,1-2H2,(H2,10,15)(H2,17,18,19)/p-2/t3-,5-,6+,9+/m0/s1
InChI Key
InChIKey=NTDZCJUPKJXMLU-BZKDHIKHSA-L
IUPAC Name
5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-2,3-dihydro-1H-imidazol-1-ium-4-olate
Traditional IUPAC Name
5-carbamoyl-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]-1,2-dihydroimidazol-1-ium-4-olate
SMILES
NC(=O)C1=C([O-])N(C[NH2+]1)[C@@H]1O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@H]1O
Độ hòa tan
4.07e+01 g/l
logP
-3.4
logS
-1
pKa (strongest acidic)
1.26
pKa (Strongest Basic)
0.081
PSA
208.11 Å2
Refractivity
97.63 m3·mol-1
Polarizability
28.27 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
9
H Bond Donor Count
4
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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