Tìm theo
N-[Isoleucinyl]-N'-[Adenosyl]-Diaminosufone
Thuốc Gốc
Small Molecule
CTHH: C16H26N8O6S
PTK: 458.493
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H26N8O6S
Phân tử khối
458.493
Monoisotopic mass
458.169601294
InChI
InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9+,11+,12-,16-/m1/s1
InChI Key
InChIKey=XVTRBLLRODNOJV-VRSYREPISA-N
IUPAC Name
(2S,3R)-2-amino-N-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide
Traditional IUPAC Name
(2S,3R)-2-amino-N-({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide
SMILES
CC[C@@H](C)[C@H](N)C(=O)NS(=O)(=O)NC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
2.26e+00 g/l
logP
-3.3
logS
-2.3
pKa (strongest acidic)
3.78
pKa (Strongest Basic)
6.9
PSA
220.6 Å2
Refractivity
107.69 m3·mol-1
Polarizability
44.89 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01755
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936207
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508937
ChemSpider
http://www.chemspider.com/Chemical-Structure.3825535.html
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