2'deoxy-Thymidine-5'-Diphospho-Alpha-D-Glucose
Thuốc Gốc
Small Molecule
CTHH: C16H26N2O16P2
PTK: 564.329
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H26N2O16P2
Phân tử khối
564.329
Monoisotopic mass
564.075755818
InChI
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10-,11+,12-,13+,15-/m1/s1
InChI Key
InChIKey=YSYKRGRSMLTJNL-LKRVTYCLSA-N
IUPAC Name
{[hydroxy({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
Traditional IUPAC Name
[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid
SMILES
CC1=CN([C@H]2C[C@@H](O)[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)O2)C(=O)NC1=O
Độ hòa tan
1.12e+01 g/l
logP
-3.7
logS
-1.7
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
-3
PSA
271.31 Å2
Refractivity
109.3 m3·mol-1
Polarizability
47.25 Å3
Rotatable Bond Count
9
H Bond Acceptor Count
13
H Bond Donor Count
8
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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