Nadph Dihydro-Nicotinamide-Adenine-Dinucleotidephosphate
Thuốc Gốc
Small Molecule
CTHH: C21H30N7O17P3
PTK: 745.4209
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
745.4209
Monoisotopic mass
745.091102105
InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
InChI Key
InChIKey=ACFIXJIJDZMPPO-XCSFTKGKSA-N
IUPAC Name
{[(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-{[({[(2S,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
NC(=O)C1=CN(C=CC1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
5.45e+00 g/l
logP
-7.5
logS
-2.1
pKa (strongest acidic)
0.66
pKa (Strongest Basic)
4.92
PSA
364.15 Å2
Refractivity
153.87 m3·mol-1
Polarizability
62.91 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
18
H Bond Donor Count
9
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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