[[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)

C30H66N8O14P2S — CID 176885155

About [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)

[[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) (PubChem CID 176885155) has the molecular formula C30H66N8O14P2S and a molecular weight of 856.91 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium).

Molecular Properties

• Compound Name: [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)
• PubChem CID: 176885155
• Molecular Formula: C30H66N8O14P2S
• Molecular Weight: 856.91 g/mol
• Exact Mass: 856.39
• IUPAC Name: [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)
• SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CN1CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@](O)(OS(C)(=O)=O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C12H21N5O14P2S.3C6H15N/c1-16-4-17(8-6(16)9(19)15-11(13)14-8)10-7(18)12(20,30-34(2,26)27)5(29-10)3-28-33(24,25)31-32(21,22)23;3*1-4-7(5-2)6-3/h5,7,10,18,20H,3-4H2,1-2H3,(H,24,25)(H2,21,22,23)(H3,13,14,15,19);3*4-6H2,1-3H3/t5-,7+,10-,12+;;;/m1.../s1
• InChIKey: SOIKIQXAJLBRLW-FPCSVNOVSA-N
• XLogP: -5.56
• TPSA: 306.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.91
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)?

The IUPAC name of [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) (CID 176885155) is [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium).

What is the SMILES notation for [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)?

The canonical SMILES for [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CN1CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@](O)(OS(C)(=O)=O)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)?

The InChIKey is SOIKIQXAJLBRLW-FPCSVNOVSA-N. The full InChI is InChI=1S/C12H21N5O14P2S.3C6H15N/c1-16-4-17(8-6(16)9(19)15-11(13)14-8)10-7(18)12(20,30-34(2,26)27)5(29-10)3-28-33(24,25)31-32(21,22)23;3*1-4-7(5-2)6-3/h5,7,10,18,20H,3-4H2,1-2H3,(H,24,25)(H2,21,22,23)(H3,13,14,15,19);3*4-6H2,1-3H3/t5-,7+,10-,12+;;;/m1.../s1.

What are the key properties of [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)?

[[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) has a molecular weight of 856.91 g/mol, XLogP of -5.56, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-3-methylsulfonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) is sourced from PubChem (CID 176885155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).