[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate

C32H36N10O4 — CID 56620933

About [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate

[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate (PubChem CID 56620933) has the molecular formula C32H36N10O4 and a molecular weight of 624.71 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate
• PubChem CID: 56620933
• Molecular Formula: C32H36N10O4
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.29
• IUPAC Name: [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate
• SMILES: CCc1nc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N[C@@H]5CCNC5)nc43)[C@H](OC=O)[C@@H]2O)n[nH]1
• InChI: InChI=1S/C32H36N10O4/c1-2-23-37-29(41-40-23)26-25(44)27(45-18-43)31(46-26)42-17-35-24-28(38-32(39-30(24)42)36-21-13-14-33-15-21)34-16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,21-22,25-27,31,33,44H,2,13-16H2,1H3,(H,37,40,41)(H2,34,36,38,39)/t21-,25-,26+,27-,31-/m1/s1
• InChIKey: GKPCBXWJVVIJLN-MGNILDGKSA-N
• XLogP: 2.70
• TPSA: 177.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate?

The IUPAC name of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate (CID 56620933) is [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate?

The canonical SMILES for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate is CCc1nc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N[C@@H]5CCNC5)nc43)[C@H](OC=O)[C@@H]2O)n[nH]1.

What is the InChIKey of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate?

The InChIKey is GKPCBXWJVVIJLN-MGNILDGKSA-N. The full InChI is InChI=1S/C32H36N10O4/c1-2-23-37-29(41-40-23)26-25(44)27(45-18-43)31(46-26)42-17-35-24-28(38-32(39-30(24)42)36-21-13-14-33-15-21)34-16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,21-22,25-27,31,33,44H,2,13-16H2,1H3,(H,37,40,41)(H2,34,36,38,39)/t21-,25-,26+,27-,31-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate?

[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate has a molecular weight of 624.71 g/mol, XLogP of 2.70, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[[(3R)-pyrrolidin-3-yl]amino]purin-9-yl]-5-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-hydroxyoxolan-3-yl] formate is sourced from PubChem (CID 56620933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).