Tìm theo
9-(4-hydroxybutyl)-N2-phenylguanine
Các tên gọi khác (1) :
  • HBPG
Thuốc Gốc
Small Molecule
CTHH: C15H17N5O2
PTK: 299.3278
9-(4-hydroxybutyl)-N2-phenylguanine is a solid. This compound belongs to the hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 9-(4-hydroxybutyl)-n2-phenylguanine is known to target thymidine kinase.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H17N5O2
Phân tử khối
299.3278
Monoisotopic mass
299.138224813
InChI
InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
InChI Key
InChIKey=JHBXNPBKSPYOFT-UHFFFAOYSA-N
IUPAC Name
9-(4-hydroxybutyl)-2-(phenylamino)-6,9-dihydro-1H-purin-6-one
Traditional IUPAC Name
9-(4-hydroxybutyl)-2-(phenylamino)-1H-purin-6-one
SMILES
OCCCCN1C=NC2=C1N=C(NC1=CC=CC=C1)NC2=O
Độ hòa tan
7.75e-01 g/l
logP
1.15
logS
-2.6
pKa (strongest acidic)
9.43
pKa (Strongest Basic)
0.8
PSA
91.54 Å2
Refractivity
85.06 m3·mol-1
Polarizability
31.23 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02495
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448110
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507186
ChemSpider
http://www.chemspider.com/Chemical-Structure.395019.html
BindingDB
http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=21866
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