tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate

C38H62ClN8O11PSi — CID 165175850

IUPACtert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
SMILESCCOP(=O)(OCC)[C@@](CO)(Cc1nnn(COCC[Si](C)(C)C)n1)OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C38H62ClN8O11PSi/c1-11-53-59(50,54-12-2)38(23-48,21-29-41-44-45(42-29)24-51-19-20-60(8,9)10)52-22-28-31-32(57-37(6,7)56-31)30(55-28)26-17-18-27-33(40-34(39)43-47(26)27)46(25-15-13-14-16-25)35(49)58-36(3,4)5/h17-18,25,28,30-32,48H,11-16,19-24H2,1-10H3/t28-,30-,31-,32+,38-/m1/s1
InChIKeySDIXIDHPBXUYCK-ZRCWXMIOSA-N
MW901.47 g/mol
LogP6.54
Rot. Bonds19

About tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate (PubChem CID 165175850) has the molecular formula C38H62ClN8O11PSi and a molecular weight of 901.47 g/mol. Its IUPAC name is tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
PubChem CID165175850
Molecular FormulaC38H62ClN8O11PSi
Molecular Weight901.47 g/mol
Exact Mass900.37
IUPAC Nametert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
SMILESCCOP(=O)(OCC)[C@@](CO)(Cc1nnn(COCC[Si](C)(C)C)n1)OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C38H62ClN8O11PSi/c1-11-53-59(50,54-12-2)38(23-48,21-29-41-44-45(42-29)24-51-19-20-60(8,9)10)52-22-28-31-32(57-37(6,7)56-31)30(55-28)26-17-18-27-33(40-34(39)43-47(26)27)46(25-15-13-14-16-25)35(49)58-36(3,4)5/h17-18,25,28,30-32,48H,11-16,19-24H2,1-10H3/t28-,30-,31-,32+,38-/m1/s1
InChIKeySDIXIDHPBXUYCK-ZRCWXMIOSA-N
XLogP6.54
TPSA205.24 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.47
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate (CID 165175850) is tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate is CCOP(=O)(OCC)[C@@](CO)(Cc1nnn(COCC[Si](C)(C)C)n1)OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The InChIKey is SDIXIDHPBXUYCK-ZRCWXMIOSA-N. The full InChI is InChI=1S/C38H62ClN8O11PSi/c1-11-53-59(50,54-12-2)38(23-48,21-29-41-44-45(42-29)24-51-19-20-60(8,9)10)52-22-28-31-32(57-37(6,7)56-31)30(55-28)26-17-18-27-33(40-34(39)43-47(26)27)46(25-15-13-14-16-25)35(49)58-36(3,4)5/h17-18,25,28,30-32,48H,11-16,19-24H2,1-10H3/t28-,30-,31-,32+,38-/m1/s1.
What are the key properties of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 901.47 g/mol, XLogP of 6.54, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2R)-2-diethoxyphosphoryl-1-hydroxy-3-[2-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propan-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 165175850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).