ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate

C34H52ClN4O12P — CID 165175866

About ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate

ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate (PubChem CID 165175866) has the molecular formula C34H52ClN4O12P and a molecular weight of 775.23 g/mol. Its IUPAC name is ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate
• PubChem CID: 165175866
• Molecular Formula: C34H52ClN4O12P
• Molecular Weight: 775.23 g/mol
• Exact Mass: 774.30
• IUPAC Name: ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate
• SMILES: CCOC(=O)C(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)P(=O)(OCC)OCC
• InChI: InChI=1S/C34H52ClN4O12P/c1-10-44-29(40)34(20-43-9,52(42,46-11-2)47-12-3)45-19-24-26-27(50-33(7,8)49-26)25(48-24)22-17-18-23-28(36-30(35)37-39(22)23)38(21-15-13-14-16-21)31(41)51-32(4,5)6/h17-18,21,24-27H,10-16,19-20H2,1-9H3/t24-,25-,26-,27+,34?/m1/s1
• InChIKey: OADINRZIKCATDO-WIAWGAGYSA-N
• XLogP: 6.22
• TPSA: 167.71 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.23
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate?

The IUPAC name of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate (CID 165175866) is ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate.

What is the SMILES notation for ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate?

The canonical SMILES for ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate is CCOC(=O)C(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)P(=O)(OCC)OCC.

What is the InChIKey of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate?

The InChIKey is OADINRZIKCATDO-WIAWGAGYSA-N. The full InChI is InChI=1S/C34H52ClN4O12P/c1-10-44-29(40)34(20-43-9,52(42,46-11-2)47-12-3)45-19-24-26-27(50-33(7,8)49-26)25(48-24)22-17-18-23-28(36-30(35)37-39(22)23)38(21-15-13-14-16-21)31(41)51-32(4,5)6/h17-18,21,24-27H,10-16,19-20H2,1-9H3/t24-,25-,26-,27+,34?/m1/s1.

What are the key properties of ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate?

ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate has a molecular weight of 775.23 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-methoxypropanoate is sourced from PubChem (CID 165175866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).