2'-Deoxy-Thymidine-Beta-L-Rhamnose
Thuốc Gốc
Small Molecule
CTHH: C16H26N2O15P2
PTK: 548.3296
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H26N2O15P2
Phân tử khối
548.3296
Monoisotopic mass
548.080841196
InChI
InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10-,11-,12+,13-,15+/m0/s1
InChI Key
InChIKey=ZOSQFDVXNQFKBY-UTCAIGHUSA-N
IUPAC Name
{[hydroxy({[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid
Traditional IUPAC Name
{hydroxy[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid
SMILES
C[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
1.16e+01 g/l
logP
-2.7
logS
-1.7
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
-3.2
PSA
251.08 Å2
Refractivity
107.76 m3·mol-1
Polarizability
47.28 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
12
H Bond Donor Count
7
Physiological Charge
-2
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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