Bis(Adenosine)-5'-Triphosphate
Thuốc Gốc
Small Molecule
CTHH: C20H27N10O16P3
PTK: 756.4071
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
756.4071
Monoisotopic mass
756.081934402
InChI
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13+,14+,19+,20+/m0/s1
InChI Key
InChIKey=QCICUPZZLIQAPA-APSSSFQSSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2S,3R,4R,5R)-5-(6-amino-9H-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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)OP(O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
4.39e+00 g/l
logP
-9.1
logS
-2.2
pKa (strongest acidic)
0.91
pKa (Strongest Basic)
5.29
PSA
387.44 Å2
Refractivity
155.23 m3·mol-1
Polarizability
61.71 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
20
H Bond Donor Count
9
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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