Tìm theo
Adenosine-5'-Diphosphate Monothiophosphate
Thuốc Gốc
Small Molecule
CTHH: C10H16N5O12P3S
PTK: 523.247
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
523.247
Monoisotopic mass
522.972901227
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1
InChI Key
InChIKey=NLTUCYMLOPLUHL-FCIPNVEPSA-N
IUPAC Name
({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid
Traditional IUPAC Name
({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(sulfanylidene)phosphonous acid
SMILES
NC1=NC=NC2=C1N=CN2[[email protected]@H]1O[[email protected]@H](CO[[email protected]](O)(=O)O[[email protected]@](O)(=O)OP(O)(O)=S)[[email protected]](O)[[email protected]]1O
Độ hòa tan
2.26e+00 g/l
logP
-5.5
logS
-2.4
pKa (strongest acidic)
1.03
pKa (Strongest Basic)
4.96
PSA
262.06 Å2
Refractivity
103.81 m3·mol-1
Polarizability
40.76 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
13
H Bond Donor Count
7
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
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