[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C19H29N8O7P — CID 118661634

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 118661634) has the molecular formula C19H29N8O7P and a molecular weight of 512.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 118661634
• Molecular Formula: C19H29N8O7P
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.19
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: C=C1N=NN(CCCCCC)C1O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C19H29N8O7P/c1-3-4-5-6-7-27-18(11(2)24-25-27)33-15-14(34-35(29,30)31)12(8-28)32-19(15)26-10-23-13-16(20)21-9-22-17(13)26/h9-10,12,14-15,18-19,28H,2-8H2,1H3,(H2,20,21,22)(H2,29,30,31)/t12-,14-,15-,18?,19-/m1/s1
• InChIKey: AJPUUXIVKPVXRE-NPTMZENYSA-N
• XLogP: 1.26
• TPSA: 203.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 118661634) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is C=C1N=NN(CCCCCC)C1O[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)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is AJPUUXIVKPVXRE-NPTMZENYSA-N. The full InChI is InChI=1S/C19H29N8O7P/c1-3-4-5-6-7-27-18(11(2)24-25-27)33-15-14(34-35(29,30)31)12(8-28)32-19(15)26-10-23-13-16(20)21-9-22-17(13)26/h9-10,12,14-15,18-19,28H,2-8H2,1H3,(H2,20,21,22)(H2,29,30,31)/t12-,14-,15-,18?,19-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 512.46 g/mol, XLogP of 1.26, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 118661634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).