Tìm theo
Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester
Thuốc Gốc
Small Molecule
CTHH: C19H24N7O13P
PTK: 589.4067
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H24N7O13P
Phân tử khối
589.4067
Monoisotopic mass
589.116970401
InChI
InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1
InChI Key
InChIKey=DFYLLEBFVZTKHD-BWDUBGIRSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-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-(2-amino-6-oxo-1H-purin-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=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3N3C=CC(=O)NC3=O)[C@H](O)[C@H]2O)C(=O)N1
Độ hòa tan
4.47e+00 g/l
logP
-4.5
logS
-2.1
pKa (strongest acidic)
2.01
pKa (Strongest Basic)
1.36
PSA
289.85 Å2
Refractivity
124.28 m3·mol-1
Polarizability
50.99 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
8
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04514
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936994
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507020
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