[[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
C₁₀H₁₆N₅O₁₃P₃·507.180 g/mol·CID 135434165
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
507.180g/mol
Exact Mass
506.995747Da
Monoisotopic Mass
506.995747Da
XLogP
-4.8
Polar Surface Area
275.0Ų
Complexity
895
Formal Charge
0
H-Bond Donors
7
H-Bond Acceptors
15
Rotatable Bonds
8
Heavy Atoms
31
Stereo Centers
3
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✗ 507.2 g/mol
MW ≤ 500
✓ -4.8
LogP ≤ 5
✗ 7
H-bond donors ≤ 5
✗ 15
H-bond acceptors ≤ 10
3 violations — poor oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C10H16N5O13P3/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1