Adenosine-5'-(Dithio)Phosphate
Thuốc Gốc
Small Molecule
CTHH: C10H14N5O5PS2
PTK: 379.352
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H14N5O5PS2
Phân tử khối
379.352
Monoisotopic mass
379.017396475
InChI
InChI=1S/C10H14N5O5PS2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-21(18,22)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,22,23)/t4-,6-,7+,10+/m0/s1
InChI Key
InChIKey=RPDDEEQJNPPYRG-FCIPNVEPSA-N
IUPAC Name
[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl disulfanylphosphinate
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl disulfanylphosphinate
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COP(S)(S)=O)[C@H](O)[C@H]1O
Độ hòa tan
9.64e-01 g/l
logP
-4.4
logS
-2.6
pKa (strongest acidic)
0.88
pKa (Strongest Basic)
4.99
PSA
145.61 Å2
Refractivity
82.05 m3·mol-1
Polarizability
33.7 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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