SENPVEZBRZQVST-GDWWASDASA-N
C₂₁H₂₆N₆O₁₅P₂·664.400 g/mol·CID 91746165
IUPAC: [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Also known as: Adenosine 5'-(trihydrogen diphosphate), P'->5'-ester with 3-carboxy-1-.beta-D-ribofuranosylpyridinium, inner salt
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
664.400g/mol
Exact Mass
664.093138Da
Monoisotopic Mass
664.093138Da
XLogP
-5.4
Polar Surface Area
315.0Ų
Complexity
1120
Formal Charge
0
H-Bond Donors
7
H-Bond Acceptors
19
Rotatable Bonds
11
Heavy Atoms
44
Stereo Centers
6
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✗ 664.4 g/mol
MW ≤ 500
✓ -5.4
LogP ≤ 5
✗ 7
H-bond donors ≤ 5
✗ 19
H-bond acceptors ≤ 10
3 violations — poor oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/t10-,11-,13+,14+,15?,16?,19-,20-/m1/s1
Isomers8 compounds with formula C₂₁H₂₆N₆O₁₅P₂
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 165490 · 664.4 g/mol
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 16755622 · 664.4 g/mol
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 135484155 · 664.4 g/mol
[[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 135428389 · 664.4 g/mol
[[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 170542234 · 664.4 g/mol
1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 53422316 · 664.4 g/mol
1-[(2R,3R,4R,5S)-5-[[[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 70789236 · 664.4 g/mol
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 73323478 · 664.4 g/mol