6-Hydroxy-Flavin-Adenine Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C27H33N9O16P2
PTK: 801.5491
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H33N9O16P2
Phân tử khối
801.5491
Monoisotopic mass
801.152049077
InChI
InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13-,14+,19-,20+,21-,26-/m1/s1
InChI Key
InChIKey=BJSUUWFQAMLNKU-OTUUNQSTSA-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)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentyl]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)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}pentyl]oxyphosphinic acid
SMILES
CC1=CC2=C(N=C3C(=O)NC(=O)N=C3N2C[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)C(O)=C1C
Độ hòa tan
4.66e+00 g/l
logP
-5.6
logS
-2.2
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
4.99
PSA
376.65 Å2
Refractivity
179.41 m3·mol-1
Polarizability
71.77 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
20
H Bond Donor Count
10
Physiological Charge
-3
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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