Diguanosine-5'-Triphosphate
Thuốc Gốc
Small Molecule
CTHH: C20H27N10O18P3
PTK: 788.4059
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H27N10O18P3
Phân tử khối
788.4059
Monoisotopic mass
788.071763646
InChI
InChI=1S/C20H27N10O18P3/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(45-17)1-43-49(37,38)47-51(41,42)48-50(39,40)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11+,12+,17+,18+/m0/s1
InChI Key
InChIKey=AAXYAFFKOSNMEB-QWYLYUGKSA-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}({[({[(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)phosphinic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid
SMILES
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@](O)(=O)OP(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)C(=O)N1
Độ hòa tan
4.84e+00 g/l
logP
-5.6
logS
-2.2
pKa (strongest acidic)
0.73
pKa (Strongest Basic)
1.82
PSA
418.8 Å2
Refractivity
158.08 m3·mol-1
Polarizability
63.12 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
20
H Bond Donor Count
11
Physiological Charge
-3
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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