3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile

C14H18N6O5 — CID 91559286

About 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile

3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile (PubChem CID 91559286) has the molecular formula C14H18N6O5 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile
• PubChem CID: 91559286
• Molecular Formula: C14H18N6O5
• Molecular Weight: 350.34 g/mol
• Exact Mass: 350.13
• IUPAC Name: 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile
• SMILES: N#CCCOCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C14H18N6O5/c15-2-1-3-23-7-24-11-10(22)8(4-21)25-14(11)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,21-22H,1,3-4,7H2,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
• InChIKey: CFITVYNSTRPJBA-IDTAVKCVSA-N
• XLogP: -1.07
• TPSA: 161.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.34
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile?

The IUPAC name of 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile (CID 91559286) is 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile.

What is the SMILES notation for 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile?

The canonical SMILES for 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile is N#CCCOCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile?

The InChIKey is CFITVYNSTRPJBA-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H18N6O5/c15-2-1-3-23-7-24-11-10(22)8(4-21)25-14(11)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,21-22H,1,3-4,7H2,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile?

3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile has a molecular weight of 350.34 g/mol, XLogP of -1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxymethoxy]propanenitrile is sourced from PubChem (CID 91559286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).