3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol
Thuốc Gốc
Small Molecule
CTHH: C8H13NO4S
PTK: 219.258
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
219.258
Monoisotopic mass
219.056528599
InChI
InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1
InChI Key
InChIKey=DRHXTSWSUAJOJZ-GWVFRZDISA-N
IUPAC Name
(3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Traditional IUPAC Name
(3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILES
CC1=N[C@H]2[C@H](O[C@@H](CO)[C@H](O)[C@H]2O)S1
Độ hòa tan
1.86e+01 g/l
logP
-1.4
logS
-1.1
pKa (strongest acidic)
12.81
pKa (Strongest Basic)
2.29
PSA
82.28 Å2
Refractivity
50.3 m3·mol-1
Polarizability
21.24 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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