Phosphomethylphosphonic Acid-Guanylate Ester
Thuốc Gốc
Small Molecule
CTHH: C11H18N5O13P3
PTK: 521.2076
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H18N5O13P3
Phân tử khối
521.2076
Monoisotopic mass
521.011395223
InChI
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1
InChI Key
InChIKey=PHBDHXOBFUBCJD-FCIPNVEPSA-N
IUPAC Name
({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)phosphonic acid
Traditional IUPAC Name
({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methylphosphonic acid
SMILES
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)CP(O)(O)=O)[C@H](O)[C@H]2O)C(=O)N1
Độ hòa tan
8.94e+00 g/l
logP
-4.5
logS
-1.8
pKa (strongest acidic)
1.65
pKa (Strongest Basic)
1.14
PSA
285.58 Å2
Refractivity
99.59 m3·mol-1
Polarizability
40.45 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
8
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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