Tìm theo
7n-Methyl-8-Hydroguanosine-5'-Triphosphate
Thuốc Gốc
Small Molecule
CTHH: C11H20N5O14P3
PTK: 539.2229
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H20N5O14P3
Phân tử khối
539.2229
Monoisotopic mass
539.021959909
InChI
InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1
InChI Key
InChIKey=BUJQMJUTTBGELS-FCIPNVEPSA-N
IUPAC Name
({[({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Traditional IUPAC Name
({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
SMILES
CN1CN([C@@H]2O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2
Độ hòa tan
1.15e+01 g/l
logP
-3.9
logS
-1.7
pKa (strongest acidic)
0.89
pKa (Strongest Basic)
4.28
PSA
283.47 Å2
Refractivity
112.01 m3·mol-1
Polarizability
41.97 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
15
H Bond Donor Count
8
Physiological Charge
-3
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03358
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936652
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505476
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