5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol

C25H29N7O4 — CID 22298002

About 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol

5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol (PubChem CID 22298002) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol.

Molecular Properties

• Compound Name: 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol
• PubChem CID: 22298002
• Molecular Formula: C25H29N7O4
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.23
• IUPAC Name: 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol
• SMILES: Cc1ccnc(-c2cc(CCCCOC3C(O)C(CO)OC3n3cnc4c(N)ncnc43)ccn2)c1
• InChI: InChI=1S/C25H29N7O4/c1-15-5-7-27-17(10-15)18-11-16(6-8-28-18)4-2-3-9-35-22-21(34)19(12-33)36-25(22)32-14-31-20-23(26)29-13-30-24(20)32/h5-8,10-11,13-14,19,21-22,25,33-34H,2-4,9,12H2,1H3,(H2,26,29,30)
• InChIKey: WQWUGUUALHTVHF-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 154.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol?

The IUPAC name of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol (CID 22298002) is 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol.

What is the SMILES notation for 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol?

The canonical SMILES for 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol is Cc1ccnc(-c2cc(CCCCOC3C(O)C(CO)OC3n3cnc4c(N)ncnc43)ccn2)c1.

What is the InChIKey of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol?

The InChIKey is WQWUGUUALHTVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-15-5-7-27-17(10-15)18-11-16(6-8-28-18)4-2-3-9-35-22-21(34)19(12-33)36-25(22)32-14-31-20-23(26)29-13-30-24(20)32/h5-8,10-11,13-14,19,21-22,25,33-34H,2-4,9,12H2,1H3,(H2,26,29,30).

What are the key properties of 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol?

5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol has a molecular weight of 491.55 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butoxy]oxolan-3-ol is sourced from PubChem (CID 22298002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).