4-Diphosphocytidyl-2-C-Methyl-D-Erythritol
Thuốc Gốc
Small Molecule
CTHH: C14H25N3O14P2
PTK: 521.3075
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H25N3O14P2
Phân tử khối
521.3075
Monoisotopic mass
521.081175547
InChI
InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11+,12+,14+/m0/s1
InChI Key
InChIKey=YFAUKWZNPVBCFF-GSNOWDBKSA-N
IUPAC Name
[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphinic acid
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2S,3R)-2,3,4-trihydroxy-3-methylbutoxyphosphinic acid
SMILES
C[C@@](O)(CO)[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
1.29e+01 g/l
logP
-4.9
logS
-1.6
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
-0.58
PSA
271.36 Å2
Refractivity
103.63 m3·mol-1
Polarizability
44.34 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
13
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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