tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(azetidin-1-ylsulfonylamino)-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

C35H54ClN6O13PS — CID 171460513

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(azetidin-1-ylsulfonylamino)-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-(azetidin-1-ylsulfonylamino)-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 171460513) has the molecular formula C35H54ClN6O13PS and a molecular weight of 865.34 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(azetidin-1-ylsulfonylamino)-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-(azetidin-1-ylsulfonylamino)-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: 171460513
• Molecular Formula: C35H54ClN6O13PS
• Molecular Weight: 865.34 g/mol
• Exact Mass: 864.29
• IUPAC Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(azetidin-1-ylsulfonylamino)-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)N1CCC1
• InChI: InChI=1S/C35H54ClN6O13PS/c1-9-50-56(45,51-10-2)35(21-48-8,31(43)39-57(46,47)40-16-13-17-40)49-20-25-27-28(54-34(6,7)53-27)30(52-25)42-29-23(19-37-42)24(18-26(36)38-29)41(22-14-11-12-15-22)32(44)55-33(3,4)5/h18-19,22,25,27-28,30H,9-17,20-21H2,1-8H3,(H,39,43)/t25-,27-,28-,30-,35+/m1/s1
• InChIKey: RSDAYDOMICKXHN-IRJXIAMFSA-N
• XLogP: 4.88
• TPSA: 208.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.34
LogP ≤ 5	4.88
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-(azetidin-1-ylsulfonylamino)-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-(azetidin-1-ylsulfonylamino)-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 171460513) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(azetidin-1-ylsulfonylamino)-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-(azetidin-1-ylsulfonylamino)-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-(azetidin-1-ylsulfonylamino)-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)N1CCC1.

What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(azetidin-1-ylsulfonylamino)-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 RSDAYDOMICKXHN-IRJXIAMFSA-N. The full InChI is InChI=1S/C35H54ClN6O13PS/c1-9-50-56(45,51-10-2)35(21-48-8,31(43)39-57(46,47)40-16-13-17-40)49-20-25-27-28(54-34(6,7)53-27)30(52-25)42-29-23(19-37-42)24(18-26(36)38-29)41(22-14-11-12-15-22)32(44)55-33(3,4)5/h18-19,22,25,27-28,30H,9-17,20-21H2,1-8H3,(H,39,43)/t25-,27-,28-,30-,35+/m1/s1.

What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-1-(azetidin-1-ylsulfonylamino)-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-(azetidin-1-ylsulfonylamino)-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 865.34 g/mol, XLogP of 4.88, 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-(azetidin-1-ylsulfonylamino)-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 171460513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).