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

C16H27N6O9P — CID 177107764

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

[(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 177107764) has the molecular formula C16H27N6O9P and a molecular weight of 478.40 g/mol. Its IUPAC name is [(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• PubChem CID: 177107764
• Molecular Formula: C16H27N6O9P
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.16
• IUPAC Name: [(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OCOCCOCCN
• InChI: InChI=1S/C16H27N6O9P/c1-26-32(24,25)31-12-10(6-23)30-16(13(12)29-9-28-5-4-27-3-2-17)22-8-21-11-14(18)19-7-20-15(11)22/h7-8,10,12-13,16,23H,2-6,9,17H2,1H3,(H,24,25)(H2,18,19,20)/t10-,12?,13+,16-/m1/s1
• InChIKey: GIWBHSAERGPKLX-ZIWBQIBKSA-N
• XLogP: -1.24
• TPSA: 208.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate (CID 177107764) is [(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is COP(=O)(O)OC1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@H]1OCOCCOCCN.

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

The InChIKey is GIWBHSAERGPKLX-ZIWBQIBKSA-N. The full InChI is InChI=1S/C16H27N6O9P/c1-26-32(24,25)31-12-10(6-23)30-16(13(12)29-9-28-5-4-27-3-2-17)22-8-21-11-14(18)19-7-20-15(11)22/h7-8,10,12-13,16,23H,2-6,9,17H2,1H3,(H,24,25)(H2,18,19,20)/t10-,12?,13+,16-/m1/s1.

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

[(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 478.40 g/mol, XLogP of -1.24, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 177107764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).