(2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

C47H41N7O5 — CID 23584339

About (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

(2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (PubChem CID 23584339) has the molecular formula C47H41N7O5 and a molecular weight of 783.89 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
• PubChem CID: 23584339
• Molecular Formula: C47H41N7O5
• Molecular Weight: 783.89 g/mol
• Exact Mass: 783.32
• IUPAC Name: (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(-c4ccc(-c5cccc(-c6ccccn6)n5)cc4)nc4c(N)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H41N7O5/c1-56-35-22-18-33(19-23-35)47(32-9-4-3-5-10-32,34-20-24-36(57-2)25-21-34)58-28-41-40(55)27-42(59-41)54-45(53-43-44(48)50-29-51-46(43)54)31-16-14-30(15-17-31)37-12-8-13-39(52-37)38-11-6-7-26-49-38/h3-26,29,40-42,55H,27-28H2,1-2H3,(H2,48,50,51)/t40-,41+,42+/m0/s1
• InChIKey: CZTYMGUVDUCDIM-FEWNNGCESA-N
• XLogP: 7.87
• TPSA: 152.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (CID 23584339) is (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

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

The canonical SMILES for (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3c(-c4ccc(-c5cccc(-c6ccccn6)n5)cc4)nc4c(N)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is CZTYMGUVDUCDIM-FEWNNGCESA-N. The full InChI is InChI=1S/C47H41N7O5/c1-56-35-22-18-33(19-23-35)47(32-9-4-3-5-10-32,34-20-24-36(57-2)25-21-34)58-28-41-40(55)27-42(59-41)54-45(53-43-44(48)50-29-51-46(43)54)31-16-14-30(15-17-31)37-12-8-13-39(52-37)38-11-6-7-26-49-38/h3-26,29,40-42,55H,27-28H2,1-2H3,(H2,48,50,51)/t40-,41+,42+/m0/s1.

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

(2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol has a molecular weight of 783.89 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-[6-amino-8-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is sourced from PubChem (CID 23584339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).