Flavin-N7 Protonated-Adenine Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C27H33N9O15P2
PTK: 785.5497
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H33N9O15P2
Phân tử khối
785.5497
Monoisotopic mass
785.157134455
InChI
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15-,16+,19-,20+,21-,26-/m1/s1
InChI Key
InChIKey=VWWQXMAJTJZDQX-BPNHSMJKSA-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-{7,8-dimethyl-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-{7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxyphosphinic acid
SMILES
CC1=CC2=C(C=C1C)N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2
Độ hòa tan
4.25e+00 g/l
logP
-5.3
logS
-2.3
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
4.99
PSA
356.42 Å2
Refractivity
177.43 m3·mol-1
Polarizability
70.77 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
19
H Bond Donor Count
9
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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