Tìm theo
Adenosine-3'-5'-Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C10H15N5O10P2
PTK: 427.2011
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.2011
Monoisotopic mass
427.029414749
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10+/m0/s1
InChI Key
InChIKey=WHTCPDAXWFLDIH-PERBPWGJSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[[email protected]@H]1O[[email protected]@H](COP(O)(O)=O)[[email protected]](OP(O)(O)=O)[[email protected]]1O
Độ hòa tan
3.33e+00 g/l
logP
-6.1
logS
-2.1
pKa (strongest acidic)
0.71
pKa (Strongest Basic)
4.92
PSA
232.6 Å2
Refractivity
84.94 m3·mol-1
Polarizability
34.22 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
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