Tìm theo
Adenosine-5-Diphosphoribose
Các tên gọi khác (1) :
  • ADPR
Thuốc Gốc
Small Molecule
CTHH: C15H23N5O14P2
PTK: 559.3157
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H23N5O14P2
Phân tử khối
559.3157
Monoisotopic mass
559.071673493
InChI
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
InChI Key
InChIKey=SRNWOUGRCWSEMX-ZQSHOCFMSA-N
IUPAC Name
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid
Traditional IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid
SMILES
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
Độ hòa tan
3.61e+00 g/l
logP
-6.7
logS
-2.2
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
291.52 Å2
Refractivity
111.12 m3·mol-1
Polarizability
46.29 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
15
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02059
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=447048
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508870
ChemSpider
http://www.chemspider.com/Chemical-Structure.187.html
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