Tìm theo
Cmp-2-Keto-3-Deoxy-Octulosonic Acid
Thuốc Gốc
Small Molecule
CTHH: C17H26N3O15P
PTK: 543.3732
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H26N3O15P
Phân tử khối
543.3732
Monoisotopic mass
543.110153689
InChI
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7+,8+,10+,11+,12-,13-,14-,17-/m1/s1
InChI Key
InChIKey=YWWJKULNWGRYAS-QBDUXVKASA-N
IUPAC Name
(2R,4R,5S,6R)-2-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Traditional IUPAC Name
(2R,4R,5S,6R)-2-({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[C@]2(C[C@@H](O)[C@H](O)[C@H](O2)[C@@H](O)CO)C(O)=O)[C@H](O)[C@H]1O
Độ hòa tan
4.96e+01 g/l
logP
-4.9
logS
-1
pKa (strongest acidic)
1.47
pKa (Strongest Basic)
-0.77
PSA
291.59 Å2
Refractivity
108.36 m3·mol-1
Polarizability
46.76 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
15
H Bond Donor Count
9
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04482
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936984
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506999
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