4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C14H26N3O17P3
PTK: 601.2874
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
601.2874
Monoisotopic mass
601.047505957
InChI
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11+,12+,14+/m0/s1
InChI Key
InChIKey=HTJXTKBIUVFUAR-GSNOWDBKSA-N
IUPAC Name
{[(2R,3S)-4-({[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,3-dihydroxy-2-methylbutan-2-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S)-4-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,3-dihydroxy-2-methylbutan-2-yl]oxyphosphonic acid
SMILES
C[C@](CO)(OP(O)(O)=O)[C@@H](O)CO[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
1.51e+01 g/l
logP
-5.2
logS
-1.6
pKa (strongest acidic)
1.07
pKa (Strongest Basic)
-0.59
PSA
317.89 Å2
Refractivity
114.5 m3·mol-1
Polarizability
48.85 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
15
H Bond Donor Count
9
Physiological Charge
-4
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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