Mant-Adp
Thuốc Gốc
Small Molecule
CTHH: C18H22N6O10P2
PTK: 544.349
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H22N6O10P2
Phân tử khối
544.349
Monoisotopic mass
544.087263978
InChI
InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14-/m1/s1
InChI Key
InChIKey=QPKUEBLEGWBRHC-HZSPNIEDSA-N
IUPAC Name
[({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-{[2-(methylamino)phenyl]carbonyloxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional IUPAC Name
{[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-{[2-(methylamino)phenyl]carbonyloxy}oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid
SMILES
CNC1=CC=CC=C1C(=O)O[C@@H]1C[C@@H](O[C@H]1CO[P@](O)(=O)OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Độ hòa tan
1.91e+00 g/l
logP
-1.9
logS
-2.5
pKa (strongest acidic)
2.25
pKa (Strongest Basic)
5.01
PSA
230.47 Å2
Refractivity
123.45 m3·mol-1
Polarizability
48.29 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
12
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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