Phosphomethylphosphonic Acid Adenosyl Ester
Thuốc Gốc
Small Molecule
CTHH: C11H17N5O9P2
PTK: 425.2283
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H17N5O9P2
Phân tử khối
425.2283
Monoisotopic mass
425.050150191
InChI
InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
InChI Key
InChIKey=OLCWZBFDIYXLAA-WOIOKPISSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methylphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)CP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
3.36e+00 g/l
logP
-6.9
logS
-2.1
pKa (strongest acidic)
0.98
pKa (Strongest Basic)
4.99
PSA
223.37 Å2
Refractivity
87.3 m3·mol-1
Polarizability
35.21 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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