7-Methyl-Gpppa
Các tên gọi khác (1) :
- P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE
Thuốc Gốc
Small Molecule
CTHH: C21H30N10O17P3
PTK: 787.441
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H30N10O17P3
Phân tử khối
787.441
Monoisotopic mass
787.10032412
InChI
InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChI Key
InChIKey=QQOHNVHGNZYSBP-XPWFQUROSA-O
IUPAC Name
2-amino-9-[(2R,3R,4S,5R)-5-({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-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-6,7-dihydro-3H-1,3,7,9$l^{5}-purin-9-ylium
Traditional IUPAC Name
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-1,3,7,9$l^{5}-purin-9-ylium
SMILES
CN1C=[N+]([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=C(N)N=CN=C34)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2
Độ hòa tan
2.89e+00 g/l
logP
-12
logS
-2.5
pKa (strongest acidic)
0.9
pKa (Strongest Basic)
5
PSA
394.11 Å2
Refractivity
161.42 m3·mol-1
Polarizability
66.5 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
20
H Bond Donor Count
10
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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