tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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

C32H50ClN4O11P — CID 165175852

About tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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 165175852) has the molecular formula C32H50ClN4O11P and a molecular weight of 733.20 g/mol. Its IUPAC name is tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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 Name: tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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: 165175852
• Molecular Formula: C32H50ClN4O11P
• Molecular Weight: 733.20 g/mol
• Exact Mass: 732.29
• IUPAC Name: tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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
• SMILES: CCOP(=O)(OCC)[C@@](CO)(COC)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
• InChI: InChI=1S/C32H50ClN4O11P/c1-9-43-49(40,44-10-2)32(18-38,19-41-8)42-17-23-25-26(47-31(6,7)46-25)24(45-23)21-15-16-22-27(34-28(33)35-37(21)22)36(20-13-11-12-14-20)29(39)48-30(3,4)5/h15-16,20,23-26,38H,9-14,17-19H2,1-8H3/t23-,24-,25-,26+,32+/m1/s1
• InChIKey: BTALWWPUUVCHTM-PHHGXWHXSA-N
• XLogP: 5.64
• TPSA: 161.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.20
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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 165175852) is tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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)(COC)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-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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 BTALWWPUUVCHTM-PHHGXWHXSA-N. The full InChI is InChI=1S/C32H50ClN4O11P/c1-9-43-49(40,44-10-2)32(18-38,19-41-8)42-17-23-25-26(47-31(6,7)46-25)24(45-23)21-15-16-22-27(34-28(33)35-37(21)22)36(20-13-11-12-14-20)29(39)48-30(3,4)5/h15-16,20,23-26,38H,9-14,17-19H2,1-8H3/t23-,24-,25-,26+,32+/m1/s1.

What are the key properties of tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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 733.20 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[(3aS,4R,6R,6aR)-6-[[(2S)-2-diethoxyphosphoryl-1-hydroxy-3-methoxypropan-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 165175852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).