Spiro(2,4,6-Trinitrobenzene[1,2a]-2o',3o'-Methylene-Adenine-Triphosphate
Thuốc Gốc
Small Molecule
CTHH: C16H16N8O19P3
PTK: 717.2617
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
717.2617
Monoisotopic mass
716.974454906
InChI
InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1
InChI Key
InChIKey=LQZBDVDATBCNNN-UHFFFAOYSA-N
IUPAC Name
O-{[4'-(6-amino-9H-purin-9-yl)-6'-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidene]nitroso}oxidanidolate
Traditional IUPAC Name
O-[4'-(6-aminopurin-9-yl)-6'-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]-2,6-dinitro-3'a,4',6',6'a-tetrahydrospiro[cyclohexane-1,2'-furo[3,4-d][1,3]dioxole]-2,5-dien-4-ylidenenitroso]oxidanidolate
SMILES
NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C2OC3(OC12)C(=CC(C=C3[N+]([O-])=O)=N([O-])=O)[N+]([O-])=O
Độ hòa tan
3.22e+00 g/l
logP
-5.9
logS
-2.4
pKa (strongest acidic)
0.89
pKa (Strongest Basic)
5
PSA
400.58 Å2
Refractivity
149.05 m3·mol-1
Polarizability
53.94 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
21
H Bond Donor Count
5
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Substance
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