[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate

C24H33N11O5 — CID 91458708

About [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate

[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate (PubChem CID 91458708) has the molecular formula C24H33N11O5 and a molecular weight of 555.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
• PubChem CID: 91458708
• Molecular Formula: C24H33N11O5
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.27
• IUPAC Name: [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate
• SMILES: Cn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(NCCN5CCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1
• InChI: InChI=1S/C24H33N11O5/c1-33-31-21(30-32-33)18-17(38-13-36)19(39-14-37)23(40-18)35-12-26-16-20(27-15-6-2-3-7-15)28-24(29-22(16)35)25-8-11-34-9-4-5-10-34/h12-15,17-19,23H,2-11H2,1H3,(H2,25,27,28,29)/t17-,18+,19-,23-/m1/s1
• InChIKey: MXOIZDACOIXJKU-ISJRUSPKSA-N
• XLogP: 0.57
• TPSA: 176.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

The IUPAC name of [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate (CID 91458708) is [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

The canonical SMILES for [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate is Cn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(NCCN5CCCC5)nc43)[C@H](OC=O)[C@@H]2OC=O)n1.

What is the InChIKey of [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

The InChIKey is MXOIZDACOIXJKU-ISJRUSPKSA-N. The full InChI is InChI=1S/C24H33N11O5/c1-33-31-21(30-32-33)18-17(38-13-36)19(39-14-37)23(40-18)35-12-26-16-20(27-15-6-2-3-7-15)28-24(29-22(16)35)25-8-11-34-9-4-5-10-34/h12-15,17-19,23H,2-11H2,1H3,(H2,25,27,28,29)/t17-,18+,19-,23-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate?

[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate has a molecular weight of 555.60 g/mol, XLogP of 0.57, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[6-(cyclopentylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-4-formyloxy-2-(2-methyltetrazol-5-yl)oxolan-3-yl] formate is sourced from PubChem (CID 91458708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).