Tìm theo
Thymidine-5'-Diphospho-Beta-D-Xylose
Thuốc Gốc
Small Molecule
CTHH: C15H24N2O15P2
PTK: 534.303
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H24N2O15P2
Phân tử khối
534.303
Monoisotopic mass
534.065191132
InChI
InChI=1S/C15H24N2O15P2/c1-6-3-17(15(23)16-13(6)22)10-2-7(18)9(30-10)5-29-33(24,25)32-34(26,27)31-14-12(21)11(20)8(19)4-28-14/h3,7-12,14,18-21H,2,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,22,23)/t7-,8+,9+,10-,11-,12+,14-/m1/s1
InChI Key
InChIKey=AJUADKZRQSBUAK-BYMGEYMMSA-N
IUPAC Name
{[hydroxy({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-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,5S)-3,4,5-trihydroxyoxan-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]3OC[C@H](O)[C@@H](O)[C@@H]3O)O2)C(=O)NC1=O
Độ hòa tan
1.13e+01 g/l
logP
-3.1
logS
-1.7
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
-3.2
PSA
251.08 Å2
Refractivity
103.34 m3·mol-1
Polarizability
43.95 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
http://www.drugbank.ca/drugs/DB03161
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46936589
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46505396
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