Ado-P-Ch2-P-Ps-Ado
Thuốc Gốc
Small Molecule
CTHH: C21H29N10O14P3S
PTK: 770.5
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H29N10O14P3S
Phân tử khối
770.5
Monoisotopic mass
770.079825912
InChI
InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14+,15+,20+,21+,48-/m0/s1
InChI Key
InChIKey=UJCWOSLCGXVJOD-LCFGXLPTSA-N
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(S)-{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(sulfanyl)phosphoryl]oxy}(hydroxy)phosphoryl)methyl]phosphinic acid
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(S)-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(sulfanyl)phosphoryl]oxy(hydroxy)phosphoryl}methyl)phosphinic acid
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@@](O)(=O)C[P@](O)(=O)O[P@](S)(=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
3.65e+00 g/l
logP
-10
logS
-2.3
pKa (strongest acidic)
0.7
pKa (Strongest Basic)
5.29
PSA
357.98 Å2
Refractivity
161.58 m3·mol-1
Polarizability
65.85 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
19
H Bond Donor Count
9
Physiological Charge
-3
Number of Rings
6
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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