Tìm theo
6-(Adenosine Tetraphosphate-Methyl)-7,8-Dihydropterin
Thuốc Gốc
Small Molecule
CTHH: C17H24N10O17P4
PTK: 764.3243
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H24N10O17P4
Phân tử khối
764.3243
Monoisotopic mass
764.02713544
InChI
InChI=1S/C17H24N10O17P4/c18-12-8-14(22-4-21-12)27(5-23-8)16-11(29)10(28)7(41-16)3-40-46(33,34)43-48(37,38)44-47(35,36)42-45(31,32)39-2-6-1-20-13-9(24-6)15(30)26-17(19)25-13/h4-5,7,10-11,16,28-29H,1-3H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H2,18,21,22)(H4,19,20,25,26,30)/t7-,10-,11+,16+/m0/s1
InChI Key
InChIKey=ZKRKFZJAQKKHKL-MSLFWYFASA-N
IUPAC Name
[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methoxy]({[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid
Traditional IUPAC Name
(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methoxy[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphinic acid
SMILES
NC1=NC2=C(N=C(CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)CN2)C(=O)N1
Độ hòa tan
1.40e+01 g/l
logP
-8.1
logS
-1.7
pKa (strongest acidic)
-7
pKa (Strongest Basic)
5
PSA
406.53 Å2
Refractivity
160.77 m3·mol-1
Polarizability
60.02 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
20
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04158
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936906
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508753
ChemSpider
http://www.chemspider.com/Chemical-Structure.3503.html
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