Tìm theo
Etheno-Nad
Thuốc Gốc
Small Molecule
CTHH: C17H23N5O14P2
PTK: 583.3371
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H23N5O14P2
Phân tử khối
583.3371
Monoisotopic mass
583.071673493
InChI
InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H,28,29)(H,30,31)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1
InChI Key
InChIKey=LWAISUABIKYXTN-BVNNLCGGSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphinic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphinic acid
SMILES
O[C@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN2C=CN=C32)[C@@H](O)[C@@H]1O
Độ hòa tan
3.50e+00 g/l
logP
-6.4
logS
-2.2
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
4.97
PSA
269.91 Å2
Refractivity
117.52 m3·mol-1
Polarizability
49.39 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
14
H Bond Donor Count
7
Physiological Charge
-2
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02483
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936401
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505630
ChemSpider
http://www.chemspider.com/Chemical-Structure.3672804.html
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