Selenazole-4-Carboxyamide-Adenine Dinucleotide
Thuốc Gốc
Small Molecule
CTHH: C19H25N7O14P2Se
PTK: 716.35
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H25N7O14P2Se
Phân tử khối
716.35
Monoisotopic mass
717.009993395
InChI
InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12+,13+,14+,19+/m0/s1
InChI Key
InChIKey=SKNBJMQZTZPCPF-FXXOXGJPSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid
SMILES
NC(=O)C1=C[Se]C(=N1)[C@@H]1O[C@@H](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@H](O)[C@H]1O
Độ hòa tan
7.05e+00 g/l
logP
-7.2
logS
-2
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
327.27 Å2
Refractivity
145.05 m3·mol-1
Polarizability
56.71 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
16
H Bond Donor Count
8
Physiological Charge
-2
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