Etheno-Nadp
Thuốc Gốc
Small Molecule
CTHH: C17H24N5O17P3
PTK: 663.317
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H24N5O17P3
Phân tử khối
663.317
Monoisotopic mass
663.038003903
InChI
InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8+,10-,11+,12+,13-,16-,17+/m1/s1
InChI Key
InChIKey=KWEQFQACRLGUSH-MMKYUKOKSA-N
IUPAC Name
{[(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)-2-{3H-imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2R,3R,4S,5S)-4-hydroxy-5-({[hydroxy({hydroxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxy}methyl)-2-{imidazo[2,1-f]purin-3-yl}oxolan-3-yl]oxyphosphonic acid
SMILES
O[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](OP(O)(O)=O)[C@H]2O)N2C=NC3=C2N=CN2C=CN=C32)[C@@H](O)[C@@H]1O
Độ hòa tan
5.63e+00 g/l
logP
-7
logS
-2.1
pKa (strongest acidic)
0.72
pKa (Strongest Basic)
4.9
PSA
316.44 Å2
Refractivity
128.39 m3·mol-1
Polarizability
53.9 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
16
H Bond Donor Count
8
Physiological Charge
-4
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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