5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol
Thuốc Gốc
Small Molecule
CTHH: C9H17NO6S
PTK: 267.299
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
267.299
Monoisotopic mass
267.077657971
InChI
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7-,9-/m0/s1
InChI Key
InChIKey=IQFWYNFDWRYSRA-FIJBBSBCSA-N
IUPAC Name
(2S)-2-amino-4-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
Traditional IUPAC Name
(2S)-2-amino-4-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
SMILES
N[C@@H](CCSC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O)C(O)=O
Độ hòa tan
4.10e+01 g/l
logP
-4.2
logS
-0.81
pKa (strongest acidic)
1.8
pKa (Strongest Basic)
9.5
PSA
133.24 Å2
Refractivity
59.49 m3·mol-1
Polarizability
26.68 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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