(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C31H34N8O4 — CID 11848320

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11848320) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 11848320
• Molecular Formula: C31H34N8O4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.27
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](n5ccnc5)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C31H34N8O4/c40-17-24-26(41)27(42)30(43-24)39-19-34-25-28(33-15-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21)35-31(36-29(25)39)37-13-11-22(16-37)38-14-12-32-18-38/h1-10,12,14,18-19,22-24,26-27,30,40-42H,11,13,15-17H2,(H,33,35,36)/t22-,24-,26-,27-,30-/m1/s1
• InChIKey: DYOJPYXBIUNSBC-SQJFEMHYSA-N
• XLogP: 2.33
• TPSA: 146.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11848320) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](n5ccnc5)C4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is DYOJPYXBIUNSBC-SQJFEMHYSA-N. The full InChI is InChI=1S/C31H34N8O4/c40-17-24-26(41)27(42)30(43-24)39-19-34-25-28(33-15-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21)35-31(36-29(25)39)37-13-11-22(16-37)38-14-12-32-18-38/h1-10,12,14,18-19,22-24,26-27,30,40-42H,11,13,15-17H2,(H,33,35,36)/t22-,24-,26-,27-,30-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 582.67 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-imidazol-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11848320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).