Cytidine-5'-Diphospho-Beta-D-Xylose
Thuốc Gốc
Small Molecule
CTHH: C14H23N3O15P2
PTK: 535.291
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H23N3O15P2
Phân tử khối
535.291
Monoisotopic mass
535.060440105
InChI
InChI=1S/C14H23N3O15P2/c15-7-1-2-17(14(23)16-7)12-10(21)9(20)6(30-12)4-29-33(24,25)32-34(26,27)31-13-11(22)8(19)5(18)3-28-13/h1-2,5-6,8-13,18-22H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,23)/t5-,6-,8+,9-,10+,11-,12+,13+/m0/s1
InChI Key
InChIKey=NWSKPSPTJOAICE-FNZWCNKGSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphosphoryl}oxy)phosphinic acid
SMILES
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Độ hòa tan
2.23e+01 g/l
logP
-5
logS
-1.4
pKa (strongest acidic)
1.73
pKa (Strongest Basic)
-0.58
PSA
280.59 Å2
Refractivity
102.47 m3·mol-1
Polarizability
43.55 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
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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