Adenosine-5'-[Beta, Gamma-Methylene]Tetraphosphate
Thuốc Gốc
Small Molecule
CTHH: C11H19N5O15P4
PTK: 585.1881
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C11H19N5O15P4
Phân tử khối
585.1881
Monoisotopic mass
584.982811011
InChI
InChI=1S/C11H19N5O15P4/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-28-35(26,27)31-33(21,22)4-32(19,20)30-34(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8+,11+/m0/s1
InChI Key
InChIKey=ARRGHMSEJJFDME-WOIOKPISSA-N
IUPAC Name
{[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid
Traditional IUPAC Name
[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)methyl(hydroxy)phosphoryl]oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)C[P@](O)(=O)OP(O)(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
4.81e+00 g/l
logP
-7
logS
-2.1
pKa (strongest acidic)
1.5
pKa (Strongest Basic)
5
PSA
316.43 Å2
Refractivity
109.04 m3·mol-1
Polarizability
44.4 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
16
H Bond Donor Count
8
Physiological Charge
-4
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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