Tìm theo
Uridylyl-2'-5'-Phospho-Adenosine
Thuốc Gốc
Small Molecule
CTHH: C19H24N7O12P
PTK: 573.4073
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H24N7O12P
Phân tử khối
573.4073
Monoisotopic mass
573.122055779
InChI
InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1
InChI Key
InChIKey=QARCCHXXGAIRFS-YZCDDZTHSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4S,5S)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2R,3R,4S,5S)-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2N2C=CC(=O)NC2=O)[C@H](O)[C@H]1O
Độ hòa tan
3.49e+00 g/l
logP
-6.2
logS
-2.2
pKa (strongest acidic)
1.82
pKa (Strongest Basic)
4.99
PSA
274.17 Å2
Refractivity
122.86 m3·mol-1
Polarizability
50.01 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
7
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03447
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936679
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505101
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