Tìm theo
2'-Deoxycytidine-2'-Deoxyadenosine-3',5'-Monophosphate
Thuốc Gốc
Small Molecule
CTHH: C19H25N8O9P
PTK: 540.4238
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H25N8O9P
Phân tử khối
540.4238
Monoisotopic mass
540.14821095
InChI
InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12+,14-,15+/m1/s1
InChI Key
InChIKey=LYWWDKIADIGKTH-NJTCAMEISA-N
IUPAC Name
{[(2R,3S,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})phosphinic acid
Traditional IUPAC Name
[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphinic acid
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1C[C@H](O[P@@](O)(=O)OC[C@@H]2O[C@H](C[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](CO)O1
Độ hòa tan
2.42e+00 g/l
logP
-4.8
logS
-2.4
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
242.99 Å2
Refractivity
121.81 m3·mol-1
Polarizability
50.25 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
13
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02573
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936428
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508944
ChemSpider
http://www.chemspider.com/Chemical-Structure.3335984.html
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