5-(1-Carboxy-1-Phosphonooxy-Ethoxyl)-Shikimate-3-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C10H16O14P2
PTK: 422.1732
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H16O14P2
Phân tử khối
422.1732
Monoisotopic mass
422.001528244
InChI
InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m0/s1
InChI Key
InChIKey=QUQKBSPZUVNKIF-CLIVKXMMSA-N
IUPAC Name
(3S,4R,5S)-5-[(1R)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
Traditional IUPAC Name
(3S,4R,5S)-5-[(1R)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
SMILES
C[C@@](O[C@H]1CC(=C[C@H](OP(O)(O)=O)[C@@H]1O)C(O)=O)(OP(O)(O)=O)C(O)=O
Độ hòa tan
7.87e+00 g/l
logP
-1.6
logS
-1.7
pKa (strongest acidic)
0.72
pKa (Strongest Basic)
-3.6
PSA
237.58 Å2
Refractivity
77.74 m3·mol-1
Polarizability
32.23 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
12
H Bond Donor Count
7
Physiological Charge
-6
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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