Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone
Thuốc Gốc
Small Molecule
CTHH: C31H39N9O16P2
PTK: 855.6396
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H39N9O16P2
Phân tử khối
855.6396
Monoisotopic mass
855.198999269
InChI
InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,41-45H,7-9H2,1-4H3,(H4-,32,33,34,37,46,48,49,50,51,52)/t17-,18-,19+,22-,23+,24-,30-/m1/s1
InChI Key
InChIKey=VVZGWZAMSAFRNS-UUVTYHGUSA-N
IUPAC Name
10-[(2R,3R,4R)-5-{[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-5-ium
Traditional IUPAC Name
10-[(2R,3R,4R)-5-{[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-3H-benzo[g]pteridin-5-ium
SMILES
CC(C)C(=O)[N+]1=C2C(=O)NC(=O)N=C2N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)C2=CC(C)=C(C)C=C12
Độ hòa tan
1.56e+00 g/l
logP
-5.4
logS
-2.8
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
4.98
PSA
366.97 Å2
Refractivity
193.66 m3·mol-1
Polarizability
78.5 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
19
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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