Tìm theo
(C8-R)-Hydantocidin 5'-Phosphate
Các tên gọi khác (1) :
  • [8,9-DIHYDROXY-3-(4-CARBOXY-HYDROXY-HYDROXYMETHYL-AMINO-BUTYL)-2,4-DIOXO-6-OXA-1,3-DIAZA-SPIRO[4.4]NON-7-YLMETHYL] PHOSPHATE
Thuốc Gốc
Small Molecule
CTHH: C13H22N3O13P
PTK: 459.2998
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H22N3O13P
Phân tử khối
459.2998
Monoisotopic mass
459.089024317
InChI
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9+,13+/m0/s1
InChI Key
InChIKey=MAXSFYCTFIBEAR-MHHWUYOGSA-N
IUPAC Name
(2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid
Traditional IUPAC Name
(2S)-5-[(5R,7S,8R,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid
SMILES
OCN(O)[C@@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(O)(O)=O)[C@H](O)[C@H]2O)C1=O)C(O)=O
Độ hòa tan
1.00e+01 g/l
logP
-3.7
logS
-1.7
pKa (strongest acidic)
1.22
pKa (Strongest Basic)
-2.8
PSA
246.86 Å2
Refractivity
89.7 m3·mol-1
Polarizability
39.11 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
13
H Bond Donor Count
8
Physiological Charge
-3
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02666
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936448
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506271
ChemSpider
http://www.chemspider.com/Chemical-Structure.2588957.html
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