tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

C59H88N10O15 — CID 161175413

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (PubChem CID 161175413) has the molecular formula C59H88N10O15 and a molecular weight of 1177.41 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• PubChem CID: 161175413
• Molecular Formula: C59H88N10O15
• Molecular Weight: 1177.41 g/mol
• Exact Mass: 1176.64
• IUPAC Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• SMILES: CC(C)(C)OC(=O)N(c1nc(COC2CCCCO2)nc2c1cnn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)C1CCCC1.CC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(COC4CCCCO4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C30H45N5O7.C29H43N5O8/c1-7-20-23-24(41-30(5,6)40-23)27(39-20)35-26-19(16-31-35)25(32-21(33-26)17-38-22-14-10-11-15-37-22)34(18-12-8-9-13-18)28(36)42-29(2,3)4;1-28(2,3)42-27(36)33(17-10-6-7-11-17)24-18-14-30-34(26-23-22(19(15-35)39-26)40-29(4,5)41-23)25(18)32-20(31-24)16-38-21-12-8-9-13-37-21/h16,18,20,22-24,27H,7-15,17H2,1-6H3;14,17,19,21-23,26,35H,6-13,15-16H2,1-5H3/t20-,22?,23-,24-,27-;19-,21?,22-,23-,26-/m11/s1
• InChIKey: URSUPJKAZOXKHZ-JJHUSNBPSA-N
• XLogP: 9.34
• TPSA: 258.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.41
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (CID 161175413) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The canonical SMILES for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is CC(C)(C)OC(=O)N(c1nc(COC2CCCCO2)nc2c1cnn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)C1CCCC1.CC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(COC4CCCCO4)nc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The InChIKey is URSUPJKAZOXKHZ-JJHUSNBPSA-N. The full InChI is InChI=1S/C30H45N5O7.C29H43N5O8/c1-7-20-23-24(41-30(5,6)40-23)27(39-20)35-26-19(16-31-35)25(32-21(33-26)17-38-22-14-10-11-15-37-22)34(18-12-8-9-13-18)28(36)42-29(2,3)4;1-28(2,3)42-27(36)33(17-10-6-7-11-17)24-18-14-30-34(26-23-22(19(15-35)39-26)40-29(4,5)41-23)25(18)32-20(31-24)16-38-21-12-8-9-13-37-21/h16,18,20,22-24,27H,7-15,17H2,1-6H3;14,17,19,21-23,26,35H,6-13,15-16H2,1-5H3/t20-,22?,23-,24-,27-;19-,21?,22-,23-,26-/m11/s1.

What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 1177.41 g/mol, XLogP of 9.34, 14 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(oxan-2-yloxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 161175413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).