3'-Deoxy 3'-Amino Adenosine-5'-Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C10H16N6O9P2
PTK: 426.2164
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H16N6O9P2
Phân tử khối
426.2164
Monoisotopic mass
426.045399164
InChI
InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1
InChI Key
InChIKey=VKODIDNZKBYXJO-NVDYINRQSA-N
IUPAC Name
[({[(2R,3R,4R,5R)-3-amino-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(2R,3R,4R,5R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
N[C@H]1[C@H](CO[P@](O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
2.87e+00 g/l
logP
-5.8
logS
-2.2
pKa (strongest acidic)
1.77
pKa (Strongest Basic)
9.19
PSA
238.39 Å2
Refractivity
86.6 m3·mol-1
Polarizability
34.77 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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