N6-Benzyl Adenosine-5'-Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C17H21N5O10P2
PTK: 517.3237
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
517.3237
Monoisotopic mass
517.076364941
InChI
InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14+,17+/m0/s1
InChI Key
InChIKey=MRHGMAGSDAQUFH-HVOFVXBASA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-[6-(benzylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
O[C@H]1[C@H](CO[P@](O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NCC1=CC=CC=C1
Độ hòa tan
2.23e+00 g/l
logP
-3.2
logS
-2.4
pKa (strongest acidic)
1.77
pKa (Strongest Basic)
4.85
PSA
218.61 Å2
Refractivity
115.05 m3·mol-1
Polarizability
45.89 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
12
H Bond Donor Count
6
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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