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

C32H39N7O4 — CID 11848321

About (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-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-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11848321) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-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-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 11848321
• Molecular Formula: C32H39N7O4
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.31
• IUPAC Name: (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-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](N5CCCC5)C4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H39N7O4/c40-19-25-27(41)28(42)31(43-25)39-20-34-26-29(33-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)35-32(36-30(26)39)38-16-13-23(18-38)37-14-7-8-15-37/h1-6,9-12,20,23-25,27-28,31,40-42H,7-8,13-19H2,(H,33,35,36)/t23-,25-,27-,28-,31-/m1/s1
• InChIKey: OQRNSZSEBBTQGO-ILPOECLESA-N
• XLogP: 2.36
• TPSA: 132.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-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-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11848321) is (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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](N5CCCC5)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-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is OQRNSZSEBBTQGO-ILPOECLESA-N. The full InChI is InChI=1S/C32H39N7O4/c40-19-25-27(41)28(42)31(43-25)39-20-34-26-29(33-17-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)35-32(36-30(26)39)38-16-13-23(18-38)37-14-7-8-15-37/h1-6,9-12,20,23-25,27-28,31,40-42H,7-8,13-19H2,(H,33,35,36)/t23-,25-,27-,28-,31-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-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-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 585.71 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11848321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).