S-Adenosyl-1,8-Diamino-3-Thiooctane
Thuốc Gốc
Small Molecule
CAS: 76426-40-9
CTHH: C18H29N7O3S
PTK: 423.533
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H29N7O3S
Phân tử khối
423.533
Monoisotopic mass
423.205258519
InChI
InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/b11-5+/t12-,14-,15+,18+/m0/s1
InChI Key
InChIKey=SUUGLGYBZXSJAA-HRQDUAQYSA-N
IUPAC Name
(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol
Traditional IUPAC Name
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-({[(2E)-1,8-diaminooct-2-en-3-yl]sulfanyl}methyl)oxolane-3,4-diol
SMILES
NCCCCC\C(SC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)=C/CN
Độ hòa tan
6.74e-01 g/l
logP
-1
logS
-2.8
pKa (strongest acidic)
12.47
pKa (Strongest Basic)
10.3
PSA
171.35 Å2
Refractivity
114.71 m3·mol-1
Polarizability
46.05 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
2
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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