2'-Monophosphoadenosine-5'-Diphosphoribose
Thuốc Gốc
Small Molecule
CTHH: C15H25N5O17P3
PTK: 640.3036
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H25N5O17P3
Phân tử khối
640.3036
Monoisotopic mass
640.045828935
InChI
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p+1/t5-,6+,8-,9+,10+,11-,14-,15+/m1/s1
InChI Key
InChIKey=ICNHOLCERMYLRZ-FJUXWURESA-O
IUPAC Name
6-amino-9-[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({[hydroxy({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-3-(phosphonooxy)oxolan-2-yl]-9H-purin-3-ium
Traditional IUPAC Name
6-amino-9-[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({hydroxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxy}methyl)-3-(phosphonooxy)oxolan-2-yl]purin-3-ium
SMILES
NC1=NC=[NH+]C2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OP(O)(O)=O
Độ hòa tan
5.84e+00 g/l
logP
-7.7
logS
-2.1
pKa (strongest acidic)
0.66
pKa (Strongest Basic)
4.92
PSA
339.3 Å2
Refractivity
121.69 m3·mol-1
Polarizability
51 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
16
H Bond Donor Count
10
Physiological Charge
-4
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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