(2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C31H26N8O3 — CID 23584459

About (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 23584459) has the molecular formula C31H26N8O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• PubChem CID: 23584459
• Molecular Formula: C31H26N8O3
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.21
• IUPAC Name: (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
• SMILES: Nc1ncnc2c1nc(-c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C31H26N8O3/c32-29-28-31(36-17-35-29)39(27-15-25(41)26(16-40)42-27)30(38-28)19-9-7-18(8-10-19)20-13-23(21-5-1-3-11-33-21)37-24(14-20)22-6-2-4-12-34-22/h1-14,17,25-27,40-41H,15-16H2,(H2,32,35,36)/t25-,26+,27+/m0/s1
• InChIKey: HRLIJCMEMAAAFE-OYUWMTPXSA-N
• XLogP: 3.90
• TPSA: 157.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The IUPAC name of (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 23584459) is (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1nc(-c1ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc1)n2[C@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

The InChIKey is HRLIJCMEMAAAFE-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H26N8O3/c32-29-28-31(36-17-35-29)39(27-15-25(41)26(16-40)42-27)30(38-28)19-9-7-18(8-10-19)20-13-23(21-5-1-3-11-33-21)37-24(14-20)22-6-2-4-12-34-22/h1-14,17,25-27,40-41H,15-16H2,(H2,32,35,36)/t25-,26+,27+/m0/s1.

What are the key properties of (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?

(2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 558.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-[6-amino-8-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 23584459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).