tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate

C36H55ClN5O13PS — CID 171460526

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate (PubChem CID 171460526) has the molecular formula C36H55ClN5O13PS and a molecular weight of 864.35 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate
• PubChem CID: 171460526
• Molecular Formula: C36H55ClN5O13PS
• Molecular Weight: 864.35 g/mol
• Exact Mass: 863.29
• IUPAC Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate
• SMILES: CCOP(=O)(OCC)[C@](COC)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)cc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)NS(=O)(=O)C1CCC1
• InChI: InChI=1S/C36H55ClN5O13PS/c1-9-50-56(45,51-10-2)36(21-48-8,32(43)40-57(46,47)23-16-13-17-23)49-20-26-28-29(54-35(6,7)53-28)31(52-26)42-30-24(19-38-42)25(18-27(37)39-30)41(22-14-11-12-15-22)33(44)55-34(3,4)5/h18-19,22-23,26,28-29,31H,9-17,20-21H2,1-8H3,(H,40,43)/t26-,28-,29-,31-,36+/m1/s1
• InChIKey: GXAXKFMFIVNARD-CAOODATJSA-N
• XLogP: 5.81
• TPSA: 205.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.35
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate?

The IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate (CID 171460526) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate?

The canonical SMILES for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate is CCOP(=O)(OCC)[C@](COC)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)cc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)NS(=O)(=O)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate?

The InChIKey is GXAXKFMFIVNARD-CAOODATJSA-N. The full InChI is InChI=1S/C36H55ClN5O13PS/c1-9-50-56(45,51-10-2)36(21-48-8,32(43)40-57(46,47)23-16-13-17-23)49-20-26-28-29(54-35(6,7)53-28)31(52-26)42-30-24(19-38-42)25(18-27(37)39-30)41(22-14-11-12-15-22)33(44)55-34(3,4)5/h18-19,22-23,26,28-29,31H,9-17,20-21H2,1-8H3,(H,40,43)/t26-,28-,29-,31-,36+/m1/s1.

What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate?

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 864.35 g/mol, XLogP of 5.81, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(cyclobutylsulfonylamino)-2-diethoxyphosphoryl-3-methoxy-1-oxopropan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-b]pyridin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 171460526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).