3'-Phosphate-Adenosine-5'-Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C10H16N5O13P3
PTK: 507.181
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
507.181
Monoisotopic mass
506.995745159
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10+/m0/s1
InChI Key
InChIKey=GBBWIZKLHXYJOA-PERBPWGJSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O
Độ hòa tan
4.61e+00 g/l
logP
-6.2
logS
-2
pKa (strongest acidic)
0.82
pKa (Strongest Basic)
4.94
PSA
279.13 Å2
Refractivity
95.81 m3·mol-1
Polarizability
38.71 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
7
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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