7-methyl-guanosine-5'-triphosphate-5'-guanosine
Các tên gọi khác (1) :
- mRNA cap analog N7-Methyl GpppG
Thuốc Gốc
Small Molecule
CTHH: C21H30N10O18P3
PTK: 803.4404
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H30N10O18P3
Phân tử khối
803.4404
Monoisotopic mass
803.095238742
InChI
InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12+,13+,18+,19+/m0/s1
InChI Key
InChIKey=FHHZHGZBHYYWTG-RPKOMYRRSA-O
IUPAC Name
2-amino-9-[(2R,3R,4R,5S)-5-({[({[({[(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}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
Traditional IUPAC Name
2-amino-9-[(2R,3R,4R,5S)-5-({[({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-1H-purin-7-ium
SMILES
C[N+]1=CN([C@@H]2O[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=C(N)NC4=O)[C@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2
Độ hòa tan
4.36e+00 g/l
logP
-12
logS
-2.3
pKa (strongest acidic)
0.8
pKa (Strongest Basic)
3.55
PSA
409.79 Å2
Refractivity
163.27 m3·mol-1
Polarizability
66.92 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
19
H Bond Donor Count
11
Physiological Charge
-2
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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