Tìm theo
[2-Cytidylate-O'-Phosphonyloxyl]-Ethyl-Trimethyl-Ammonium
Thuốc Gốc
Small Molecule
CTHH: C14H26N4O11P2
PTK: 488.324
Donor of choline in biosynthesis of choline-containing phosphoglycerides. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H26N4O11P2
Phân tử khối
488.324
Monoisotopic mass
488.107330718
InChI
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12+,13+/m0/s1
InChI Key
InChIKey=RZZPDXZPRHQOCG-FTYKPCCVSA-N
IUPAC Name
(2-{[(S)-({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}ethyl)trimethylazanium
Traditional IUPAC Name
(2-{[(S)-([(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}ethyl)trimethylazanium
SMILES
C[N+](C)(C)CCO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(N)=NC1=O
Độ hòa tan
7.99e+00 g/l
logP
-6.2
logS
-1.8
pKa (strongest acidic)
1.85
pKa (Strongest Basic)
-0.52
PSA
213.5 Å2
Refractivity
113.58 m3·mol-1
Polarizability
43.06 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
10
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04290
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936943
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506080
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