5,6-Dihydroxy-Nadp
Thuốc Gốc
Small Molecule
CTHH: C21H32N7O19P3
PTK: 779.4356
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H32N7O19P3
Phân tử khối
779.4356
Monoisotopic mass
779.096581413
InChI
InChI=1S/C21H32N7O19P3/c22-16-11-18(25-5-24-16)28(6-26-11)21-15(46-48(35,36)37)13(31)10(45-21)4-43-50(40,41)47-49(38,39)42-3-9-12(30)14(32)20(44-9)27-2-7(17(23)33)1-8(29)19(27)34/h2,5-6,8-10,12-15,19-21,29-32,34H,1,3-4H2,(H2,23,33)(H,38,39)(H,40,41)(H2,22,24,25)(H2,35,36,37)/t8-,9+,10+,12+,13+,14-,15-,19+,20-,21-/m1/s1
InChI Key
InChIKey=LRAVAOPKUBJONV-MFVBCOROSA-N
IUPAC Name
{[(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4R,5R)-5-[(2S,3R)-5-carbamoyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridin-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-[(2S,3R)-5-carbamoyl-2,3-dihydroxy-3,4-dihydro-2H-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@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](OP(O)(O)=O)[C@H]3O)N3C=NC4=C3N=CN=C4N)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)C1
Độ hòa tan
5.26e+00 g/l
logP
-8.9
logS
-2.2
pKa (strongest acidic)
0.66
pKa (Strongest Basic)
4.92
PSA
404.61 Å2
Refractivity
156.17 m3·mol-1
Polarizability
64.98 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
20
H Bond Donor Count
11
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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