Cpad
Thuốc Gốc
Small Molecule
CTHH: C21H27N7O14P2
PTK: 663.4251
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H27N7O14P2
Phân tử khối
663.4251
Monoisotopic mass
663.109121631
InChI
InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16+,17-,21+/m0/s1
InChI Key
InChIKey=LFERELMXERXKKQ-NYTQINMXSA-N
IUPAC Name
2-[(2S,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-6-carbamoylpyridin-1-ium
Traditional IUPAC Name
2-[(2S,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-6-carbamoylpyridin-1-ium
SMILES
NC(=O)C1=CC=CC(=[NH+]1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
Độ hòa tan
2.16e+00 g/l
logP
-6.3
logS
-2.5
pKa (strongest acidic)
1.86
pKa (Strongest Basic)
5
PSA
331.35 Å2
Refractivity
141.11 m3·mol-1
Polarizability
57.55 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
15
H Bond Donor Count
8
Physiological Charge
-2
Number of Rings
5
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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