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

C35H67ClN8O11P2 — CID 176659730

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

[[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) (PubChem CID 176659730) has the molecular formula C35H67ClN8O11P2 and a molecular weight of 873.37 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium).

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)
• PubChem CID: 176659730
• Molecular Formula: C35H67ClN8O11P2
• Molecular Weight: 873.37 g/mol
• Exact Mass: 872.41
• IUPAC Name: [[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium)
• SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1nc2c(c(=O)[nH]1)N(Cc1ccc(Cl)cc1)CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H22ClN5O11P2.3C6H15N/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(33-16)6-32-36(30,31)34-35(27,28)29;3*1-4-7(5-2)6-3/h1-4,10,12-13,16,24-25H,5-7H2,(H,30,31)(H2,27,28,29)(H3,19,20,21,26);3*4-6H2,1-3H3/t10-,12-,13-,16-;;;/m1.../s1
• InChIKey: DCBQRSQXSBKTJY-DXFKGKJZSA-N
• XLogP: -2.64
• TPSA: 263.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.37
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) (CID 176659730) is [[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium).

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.Nc1nc2c(c(=O)[nH]1)N(Cc1ccc(Cl)cc1)CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.

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

The InChIKey is DCBQRSQXSBKTJY-DXFKGKJZSA-N. The full InChI is InChI=1S/C17H22ClN5O11P2.3C6H15N/c18-9-3-1-8(2-4-9)5-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(33-16)6-32-36(30,31)34-35(27,28)29;3*1-4-7(5-2)6-3/h1-4,10,12-13,16,24-25H,5-7H2,(H,30,31)(H2,27,28,29)(H3,19,20,21,26);3*4-6H2,1-3H3/t10-,12-,13-,16-;;;/m1.../s1.

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

[[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) has a molecular weight of 873.37 g/mol, XLogP of -2.64, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1,8-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;tris(triethylazanium) is sourced from PubChem (CID 176659730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).