tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

C61H100Cl2N18O19P2Si2 — CID 159370970

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (PubChem CID 159370970) has the molecular formula C61H100Cl2N18O19P2Si2 and a molecular weight of 1578.60 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• PubChem CID: 159370970
• Molecular Formula: C61H100Cl2N18O19P2Si2
• Molecular Weight: 1578.60 g/mol
• Exact Mass: 1576.58
• IUPAC Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• SMILES: CC(C)(C)OC(=O)N(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@@](COCC[Si](C)(C)C)(COCc2nnn(COCC[Si](C)(C)C)n2)P(C)(C)=O)[C@H]2OC(C)(C)O[C@H]21)C1CCCC1.O=P(O)(O)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C41H71ClN9O10PSi2.C20H29ClN9O9P/c1-39(2,3)61-38(52)50(28-16-14-15-17-28)34-29-22-43-51(35(29)45-37(42)44-34)36-33-32(59-40(4,5)60-33)30(58-36)23-57-41(62(6,7)53,25-54-18-20-63(8,9)10)26-56-24-31-46-48-49(47-31)27-55-19-21-64(11,12)13;21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h22,28,30,32-33,36H,14-21,23-27H2,1-13H3;5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t30-,32-,33-,36-,41-;12-,14-,15-,18-,20+/m11/s1
• InChIKey: LJSVUEFRWVZUNC-LSKSDAKQSA-N
• XLogP: 6.85
• TPSA: 454.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1578.60
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (CID 159370970) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

What is the SMILES notation for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The canonical SMILES for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is CC(C)(C)OC(=O)N(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[C@@](COCC[Si](C)(C)C)(COCc2nnn(COCC[Si](C)(C)C)n2)P(C)(C)=O)[C@H]2OC(C)(C)O[C@H]21)C1CCCC1.O=P(O)(O)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The InChIKey is LJSVUEFRWVZUNC-LSKSDAKQSA-N. The full InChI is InChI=1S/C41H71ClN9O10PSi2.C20H29ClN9O9P/c1-39(2,3)61-38(52)50(28-16-14-15-17-28)34-29-22-43-51(35(29)45-37(42)44-34)36-33-32(59-40(4,5)60-33)30(58-36)23-57-41(62(6,7)53,25-54-18-20-63(8,9)10)26-56-24-31-46-48-49(47-31)27-55-19-21-64(11,12)13;21-19-24-16(23-10-3-1-2-4-10)11-5-22-30(17(11)25-19)18-15(33)14(32)12(39-18)6-38-20(8-31,40(34,35)36)9-37-7-13-26-28-29-27-13/h22,28,30,32-33,36H,14-21,23-27H2,1-13H3;5,10,12,14-15,18,31-33H,1-4,6-9H2,(H,23,24,25)(H2,34,35,36)(H,26,27,28,29)/t30-,32-,33-,36-,41-;12-,14-,15-,18-,20+/m11/s1.

What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid has a molecular weight of 1578.60 g/mol, XLogP of 6.85, 33 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[(2S)-2-dimethylphosphoryl-1-(2-trimethylsilylethoxy)-3-[[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]methoxy]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 159370970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).