[(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C15H25N6O9P — CID 166026157

About [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 166026157) has the molecular formula C15H25N6O9P and a molecular weight of 464.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 166026157
• Molecular Formula: C15H25N6O9P
• Molecular Weight: 464.37 g/mol
• Exact Mass: 464.14
• IUPAC Name: [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: NCCOCCOCO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C15H25N6O9P/c16-1-2-26-3-4-27-8-28-12-11(30-31(23,24)25)9(5-22)29-15(12)21-7-20-10-13(17)18-6-19-14(10)21/h6-7,9,11-12,15,22H,1-5,8,16H2,(H2,17,18,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
• InChIKey: PJMWAKUXIVNOPU-SDBHATRESA-N
• XLogP: -1.89
• TPSA: 219.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.37
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 166026157) is [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is NCCOCCOCO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is PJMWAKUXIVNOPU-SDBHATRESA-N. The full InChI is InChI=1S/C15H25N6O9P/c16-1-2-26-3-4-27-8-28-12-11(30-31(23,24)25)9(5-22)29-15(12)21-7-20-10-13(17)18-6-19-14(10)21/h6-7,9,11-12,15,22H,1-5,8,16H2,(H2,17,18,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 464.37 g/mol, XLogP of -1.89, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 166026157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).