5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxytetrahydrofuran-3-Yl Dihydrogen Phosphate
Thuốc Gốc
Small Molecule
CTHH: C9H12N5O6P
PTK: 317.1952
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H12N5O6P
Phân tử khối
317.1952
Monoisotopic mass
317.052519653
InChI
InChI=1S/C9H12N5O6P/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-19-9)20-21(16,17)18/h2-4,6,9,15H,1H2,(H2,10,11,12)(H2,16,17,18)/t4-,6-,9-/m1/s1
InChI Key
InChIKey=IJEJRDCFMFEDGL-NVMQTXNBSA-N
IUPAC Name
{[(3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1OC[C@@H](OP(O)(O)=O)[C@H]1O
Độ hòa tan
3.25e+00 g/l
logP
-4.2
logS
-2
pKa (strongest acidic)
0.84
pKa (Strongest Basic)
4.93
PSA
165.84 Å2
Refractivity
68.11 m3·mol-1
Polarizability
26.83 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
9
H Bond Donor Count
4
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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