Tìm theo
AMPCPR
Các tên gọi khác (1) :
  • alpha-beta methylene adp-ribose
Thuốc Gốc
Small Molecule
CTHH: C16H25N5O13P2
PTK: 557.3429
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H25N5O13P2
Phân tử khối
557.3429
Monoisotopic mass
557.092408935
InChI
InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7+,9-,10+,11+,12-,15+,16-/m0/s1
InChI Key
InChIKey=ZPZRETFSCSWNDT-VXLWFBCLSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]methyl})phosphinic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxyphosphoryl}methyl)phosphinic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)OC[C@H]2O[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Độ hòa tan
4.24e+00 g/l
logP
-8.5
logS
-2.1
pKa (strongest acidic)
0.81
pKa (Strongest Basic)
4.99
PSA
282.29 Å2
Refractivity
113.48 m3·mol-1
Polarizability
47.67 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/DB01975
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936273
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508105
ChemSpider
http://www.chemspider.com/Chemical-Structure.3669582.html
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