Nicotinamide 8-Bromo-Adenine Dinucleotide Phosphate
Thuốc Gốc
Small Molecule
CTHH: C21H27BrN7O17P3
PTK: 822.301
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H27BrN7O17P3
Phân tử khối
822.301
Monoisotopic mass
820.985964656
InChI
InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14+,15+,19+,20+/m0/s1
InChI Key
InChIKey=MDKMTCCUJSRQGW-ZDYBBARQSA-N
IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
Traditional IUPAC Name
1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1$l^{5}-pyridin-1-ylium
SMILES
NC(=O)C1=CC=C[N+](=C1)[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(Br)=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
4.28e+00 g/l
logP
-9.4
logS
-2.3
pKa (strongest acidic)
0.65
pKa (Strongest Basic)
4.07
PSA
367.62 Å2
Refractivity
159.37 m3·mol-1
Polarizability
65.19 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
17
H Bond Donor Count
8
Physiological Charge
-3
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading