U-Pi-a-Pi
Thuốc Gốc
Small Molecule
CTHH: C19H27N7O20P4
PTK: 797.3476
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H27N7O20P4
Phân tử khối
797.3476
Monoisotopic mass
797.026132387
InChI
InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12-,14-,15+,18-/m1/s1
InChI Key
InChIKey=JIAJERGOUFOENU-WEVDFKDHSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({[(2S,3R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[C@@H]2C[C@@H](O[C@H]2COP(O)(O)=O)N2C=CC(=O)NC2=O)[C@H](OP(O)(O)=O)[C@H]1O
Độ hòa tan
5.12e+00 g/l
logP
-6.1
logS
-2.2
pKa (strongest acidic)
0.68
pKa (Strongest Basic)
4.93
PSA
393.53 Å2
Refractivity
153.96 m3·mol-1
Polarizability
63.13 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
19
H Bond Donor Count
9
Physiological Charge
-6
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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