5'-[[2-(Aminooxy)Ethyl]Methylsulfonio]-5'-Deoxy-Adenosine
Các tên gọi khác (2) :
- (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM
- [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM
Thuốc Gốc
Small Molecule
CTHH: C13H21N6O4S
PTK: 357.409
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
357.409
Monoisotopic mass
357.13449888
InChI
InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9-,10+,13+,24+/m0/s1
InChI Key
InChIKey=RMAOLICYOBWFLA-ZTXHCXIGSA-N
IUPAC Name
(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-{[(R)-[2-(aminooxy)ethyl](methyl)sulfaniumyl]methyl}oxolane-3,4-diol
Traditional IUPAC Name
AAD
SMILES
C[S@+](CCON)C[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
1.96e+00 g/l
logP
-2.7
logS
-2.3
pKa (strongest acidic)
12.44
pKa (Strongest Basic)
5.08
PSA
154.56 Å2
Refractivity
88.11 m3·mol-1
Polarizability
35.88 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
9
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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