N-Sulfo-Flavin Mononucleotide
Thuốc Gốc
Small Molecule
CTHH: C17H21N4O12PS
PTK: 536.407
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H21N4O12PS
Phân tử khối
536.407
Monoisotopic mass
536.061429358
InChI
InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12-,14-/m1/s1
InChI Key
InChIKey=ZLPUGFBBLGQWBS-YRGRVCCFSA-N
IUPAC Name
7,8-dimethyl-2,4-dioxo-10-[(2R,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-5-ium-5-sulfonate
Traditional IUPAC Name
7,8-dimethyl-2,4-dioxo-10-[(2R,3R,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-3H-benzo[g]pteridin-5-ium-5-sulfonate
SMILES
CC1=CC2=C(C=C1C)[N+](=C1C(=O)NC(=O)N=C1N2C[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O)S([O-])(=O)=O
Độ hòa tan
2.63e+00 g/l
logP
-2.9
logS
-2.4
pKa (strongest acidic)
-2.5
pKa (Strongest Basic)
-3.4
PSA
249.43 Å2
Refractivity
115.01 m3·mol-1
Polarizability
47.77 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
13
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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