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

C33H39N9O4 — CID 70021786

About (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (PubChem CID 70021786) has the molecular formula C33H39N9O4 and a molecular weight of 625.73 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
• PubChem CID: 70021786
• Molecular Formula: C33H39N9O4
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.31
• IUPAC Name: (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
• SMILES: CCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCC5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C33H39N9O4/c1-2-24-37-31(46-40-24)28-26(43)27(44)32(45-28)42-20-36-25-29(38-33(39-30(25)42)34-15-18-41-16-9-10-17-41)35-19-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,20,23,26-28,32,43-44H,2,9-10,15-19H2,1H3,(H2,34,35,38,39)/t26-,27+,28-,32+/m0/s1
• InChIKey: POVHKPRNQLEWIS-CKXMCULTSA-N
• XLogP: 3.52
• TPSA: 159.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol (CID 70021786) is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is CCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCC5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

The InChIKey is POVHKPRNQLEWIS-CKXMCULTSA-N. The full InChI is InChI=1S/C33H39N9O4/c1-2-24-37-31(46-40-24)28-26(43)27(44)32(45-28)42-20-36-25-29(38-33(39-30(25)42)34-15-18-41-16-9-10-17-41)35-19-23(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-8,11-14,20,23,26-28,32,43-44H,2,9-10,15-19H2,1H3,(H2,34,35,38,39)/t26-,27+,28-,32+/m0/s1.

What are the key properties of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol?

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol has a molecular weight of 625.73 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 70021786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).