ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane

C35H46N6O8 — CID 153379273

About ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane

ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane (PubChem CID 153379273) has the molecular formula C35H46N6O8 and a molecular weight of 678.79 g/mol. Its IUPAC name is ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane.

Molecular Properties

• Compound Name: ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane
• PubChem CID: 153379273
• Molecular Formula: C35H46N6O8
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.34
• IUPAC Name: ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane
• SMILES: C#CC1CC(n2cnc3c(N)nc(C)nc32)OC1COC(C=O)(Cc1ccc(N2CCCC2C(=O)OCC)cc1)C(=O)OCC.CCOC
• InChI: InChI=1S/C32H38N6O7.C3H8O/c1-5-22-15-26(38-19-34-27-28(33)35-20(4)36-29(27)38)45-25(22)17-44-32(18-39,31(41)43-7-3)16-21-10-12-23(13-11-21)37-14-8-9-24(37)30(40)42-6-2;1-3-4-2/h1,10-13,18-19,22,24-26H,6-9,14-17H2,2-4H3,(H2,33,35,36);3H2,1-2H3
• InChIKey: FOUQJYRHYOOOMB-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 170.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane?

The IUPAC name of ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane (CID 153379273) is ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane.

What is the SMILES notation for ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane?

The canonical SMILES for ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane is C#CC1CC(n2cnc3c(N)nc(C)nc32)OC1COC(C=O)(Cc1ccc(N2CCCC2C(=O)OCC)cc1)C(=O)OCC.CCOC.

What is the InChIKey of ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane?

The InChIKey is FOUQJYRHYOOOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O7.C3H8O/c1-5-22-15-26(38-19-34-27-28(33)35-20(4)36-29(27)38)45-25(22)17-44-32(18-39,31(41)43-7-3)16-21-10-12-23(13-11-21)37-14-8-9-24(37)30(40)42-6-2;1-3-4-2/h1,10-13,18-19,22,24-26H,6-9,14-17H2,2-4H3,(H2,33,35,36);3H2,1-2H3.

What are the key properties of ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane?

ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane has a molecular weight of 678.79 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[2-[[5-(6-amino-2-methylpurin-9-yl)-3-ethynyloxolan-2-yl]methoxy]-3-ethoxy-2-formyl-3-oxopropyl]phenyl]pyrrolidine-2-carboxylate;methoxyethane is sourced from PubChem (CID 153379273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).