Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate
Thuốc Gốc
Small Molecule
CTHH: C19H25N7O15P2
PTK: 653.3872
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H25N7O15P2
Phân tử khối
653.3872
Monoisotopic mass
653.088386189
InChI
InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11+,12+,13-,14-,17+,18+/m0/s1
InChI Key
InChIKey=FZCSEXOMUJFOHQ-GSYYSYIHSA-N
IUPAC Name
{[(2S,3R,4R,5R)-2-{[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-2-[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO)[C@H](O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2OP(O)(O)=O)N2C=CC(=O)NC2=O)[C@H]1O
Độ hòa tan
3.64e+00 g/l
logP
-7.3
logS
-2.2
pKa (strongest acidic)
0.83
pKa (Strongest Basic)
4.94
PSA
320.7 Å2
Refractivity
133.73 m3·mol-1
Polarizability
54.9 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
16
H Bond Donor Count
8
Physiological Charge
-3
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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