tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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

C43H75ClN9O12PSi2 — CID 156679056

IUPACtert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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
SMILESCCOP(=O)(OCC)C(COCC[Si](C)(C)C)(COCc1nnn(COCC[Si](C)(C)C)n1)OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C43H75ClN9O12PSi2/c1-14-60-66(55,61-15-2)43(27-56-20-22-67(8,9)10,28-58-26-33-48-50-51(49-33)29-57-21-23-68(11,12)13)59-25-32-34-35(64-42(6,7)63-34)38(62-32)53-37-31(24-45-53)36(46-39(44)47-37)52(30-18-16-17-19-30)40(54)65-41(3,4)5/h24,30,32,34-35,38H,14-23,25-29H2,1-13H3/t32-,34-,35-,38-,43?/m1/s1
InChIKeyHUWOBEKMMWYDCK-WJNVRHGXSA-N
MW1032.72 g/mol
LogP8.43
Rot. Bonds25

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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 (PubChem CID 156679056) has the molecular formula C43H75ClN9O12PSi2 and a molecular weight of 1032.72 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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.

Molecular Properties

Compound Nametert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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
PubChem CID156679056
Molecular FormulaC43H75ClN9O12PSi2
Molecular Weight1032.72 g/mol
Exact Mass1031.45
IUPAC Nametert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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
SMILESCCOP(=O)(OCC)C(COCC[Si](C)(C)C)(COCc1nnn(COCC[Si](C)(C)C)n1)OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C43H75ClN9O12PSi2/c1-14-60-66(55,61-15-2)43(27-56-20-22-67(8,9)10,28-58-26-33-48-50-51(49-33)29-57-21-23-68(11,12)13)59-25-32-34-35(64-42(6,7)63-34)38(62-32)53-37-31(24-45-53)36(46-39(44)47-37)52(30-18-16-17-19-30)40(54)65-41(3,4)5/h24,30,32,34-35,38H,14-23,25-29H2,1-13H3/t32-,34-,35-,38-,43?/m1/s1
InChIKeyHUWOBEKMMWYDCK-WJNVRHGXSA-N
XLogP8.43
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.72
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}

Analyze tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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?
The IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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 (CID 156679056) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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.
What is the SMILES notation for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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?
The canonical SMILES for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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 is CCOP(=O)(OCC)C(COCC[Si](C)(C)C)(COCc1nnn(COCC[Si](C)(C)C)n1)OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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?
The InChIKey is HUWOBEKMMWYDCK-WJNVRHGXSA-N. The full InChI is InChI=1S/C43H75ClN9O12PSi2/c1-14-60-66(55,61-15-2)43(27-56-20-22-67(8,9)10,28-58-26-33-48-50-51(49-33)29-57-21-23-68(11,12)13)59-25-32-34-35(64-42(6,7)63-34)38(62-32)53-37-31(24-45-53)36(46-39(44)47-37)52(30-18-16-17-19-30)40(54)65-41(3,4)5/h24,30,32,34-35,38H,14-23,25-29H2,1-13H3/t32-,34-,35-,38-,43?/m1/s1.
What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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?
tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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 has a molecular weight of 1032.72 g/mol, XLogP of 8.43, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[[2-diethoxyphosphoryl-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 is sourced from PubChem (CID 156679056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).