Tìm theo
8-Demethyl-8-Dimethylamino-Flavin-Adenine-Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C28H36N10O15P2
PTK: 814.591
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C28H36N10O15P2
Phân tử khối
814.591
Monoisotopic mass
814.183683556
InChI
InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16-,17+,20-,21+,22-,27-/m1/s1
InChI Key
InChIKey=UXOZEHHQWXVTPI-KEJZVSMNSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy})phosphinic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3R,4R)-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxyphosphinic acid
SMILES
CN(C)C1=CC2=C(C=C1C)N=C1C(=O)NC(=O)N=C1N2C[[email protected]@H](O)[[email protected]@H](O)[[email protected]](O)CO[[email protected]](O)(=O)O[[email protected]@](O)(=O)OC[[email protected]@H]1O[[email protected]]([[email protected]](O)[[email protected]]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
4.34e+00 g/l
logP
-6.2
logS
-2.3
pKa (strongest acidic)
1.85
pKa (Strongest Basic)
5.04
PSA
359.66 Å2
Refractivity
186.82 m3·mol-1
Polarizability
73.76 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
20
H Bond Donor Count
9
Physiological Charge
-3
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
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