11016-17-4
C₁₀H₁₆N₅O₁₃P₃·507.180 g/mol·CID 238
IUPAC: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Also known as: Phycoerythrins, R-, PHYCOERYTHRIN, RefChem:389216, R-PHYCOERYTHRIN, Triphosadenine (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
507.180g/mol
Exact Mass
506.995747Da
Monoisotopic Mass
506.995747Da
XLogP
-5.7
Polar Surface Area
279.0Ų
Complexity
800
Formal Charge
0
H-Bond Donors
7
H-Bond Acceptors
17
Rotatable Bonds
8
Heavy Atoms
31
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✗ 507.2 g/mol
MW ≤ 500
✓ -5.7
LogP ≤ 5
✗ 7
H-bond donors ≤ 5
✗ 17
H-bond acceptors ≤ 10
3 violations — poor oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H300Fatal if swallowedH310Fatal in contact with skin
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)
Isomers8 compounds with formula C₁₀H₁₆N₅O₁₃P₃
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 5957 · 507.2 g/mol
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135398599 · 507.2 g/mol
[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72187 · 507.2 g/mol
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 165230 · 507.2 g/mol
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 128882 · 507.2 g/mol
[[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135434165 · 507.2 g/mol
[[(2R,3S,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10368940 · 507.2 g/mol
[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 4473760 · 507.2 g/mol