BIOTINOL-5-AMP
Thuốc Gốc
Small Molecule
CTHH: C20H30N7O8PS
PTK: 559.533
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H30N7O8PS
Phân tử khối
559.533
Monoisotopic mass
559.161418173
InChI
InChI=1S/C20H30N7O8PS/c21-17-14-18(23-8-22-17)27(9-24-14)19-16(29)15(28)11(35-19)6-34-36(31,32)33-5-3-1-2-4-12-13-10(7-37-12)25-20(30)26-13/h8-13,15-16,19,28-29H,1-7H2,(H,31,32)(H2,21,22,23)(H2,25,26,30)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
InChI Key
InChIKey=KBOGUFFJCBPJEH-SQGSUPJISA-N
IUPAC Name
({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
Traditional IUPAC Name
{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentyl}oxy[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid
SMILES
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O)C2=NC=N1
Độ hòa tan
1.90e+00 g/l
logP
-3.6
logS
-2.5
pKa (strongest acidic)
1.92
pKa (Strongest Basic)
4.99
PSA
216.2 Å2
Refractivity
130.6 m3·mol-1
Polarizability
54.01 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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