tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

C25H41ClN5O9P — CID 170257884

About tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (PubChem CID 170257884) has the molecular formula C25H41ClN5O9P and a molecular weight of 622.06 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• PubChem CID: 170257884
• Molecular Formula: C25H41ClN5O9P
• Molecular Weight: 622.06 g/mol
• Exact Mass: 621.23
• IUPAC Name: tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• SMILES: CCOP(=O)(OCC)C(CO)(COCCOC)On1ncc2c(N(C(=O)OC(C)(C)C)C3CCCC3)nc(Cl)nc21
• InChI: InChI=1S/C25H41ClN5O9P/c1-7-37-41(34,38-8-2)25(16-32,17-36-14-13-35-6)40-31-21-19(15-27-31)20(28-22(26)29-21)30(18-11-9-10-12-18)23(33)39-24(3,4)5/h15,18,32H,7-14,16-17H2,1-6H3
• InChIKey: GBTJWFFJUJWCKM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 156.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.06
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The IUPAC name of tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (CID 170257884) is tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

What is the SMILES notation for tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The canonical SMILES for tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is CCOP(=O)(OCC)C(CO)(COCCOC)On1ncc2c(N(C(=O)OC(C)(C)C)C3CCCC3)nc(Cl)nc21.

What is the InChIKey of tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The InChIKey is GBTJWFFJUJWCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClN5O9P/c1-7-37-41(34,38-8-2)25(16-32,17-36-14-13-35-6)40-31-21-19(15-27-31)20(28-22(26)29-21)30(18-11-9-10-12-18)23(33)39-24(3,4)5/h15,18,32H,7-14,16-17H2,1-6H3.

What are the key properties of tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 622.06 g/mol, XLogP of 4.21, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-1-[2-diethoxyphosphoryl-1-hydroxy-3-(2-methoxyethoxy)propan-2-yl]oxypyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 170257884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).