Adenosine Phosphonoacetic Acid
Thuốc Gốc
Small Molecule
CTHH: C12H16N5O8P
PTK: 389.2579
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H16N5O8P
Phân tử khối
389.2579
Monoisotopic mass
389.073649025
InChI
InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9+,12+/m0/s1
InChI Key
InChIKey=KJNLSEOJEFDELT-REFFQAGNSA-N
IUPAC Name
(2-{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-2-oxoethyl)phosphonic acid
Traditional IUPAC Name
2-{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-2-oxoethylphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](COC(=O)CP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
2.97e+00 g/l
logP
-5.7
logS
-2.1
pKa (strongest acidic)
1.64
pKa (Strongest Basic)
4.99
PSA
203.14 Å2
Refractivity
83.34 m3·mol-1
Polarizability
33.77 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
11
H Bond Donor Count
5
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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