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-methoxypropanoic acid

C32H48ClN4O12P — CID 163896737

About 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-methoxypropanoic acid

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-methoxypropanoic acid (PubChem CID 163896737) has the molecular formula C32H48ClN4O12P and a molecular weight of 747.18 g/mol. Its IUPAC name is 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-methoxypropanoic acid.

Molecular Properties

• Compound Name: 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-methoxypropanoic acid
• PubChem CID: 163896737
• Molecular Formula: C32H48ClN4O12P
• Molecular Weight: 747.18 g/mol
• Exact Mass: 746.27
• IUPAC Name: 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-methoxypropanoic acid
• SMILES: CCOP(=O)(OCC)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)C(=O)O
• InChI: InChI=1S/C32H48ClN4O12P/c1-9-44-50(41,45-10-2)32(18-42-8,27(38)39)43-17-22-24-25(48-31(6,7)47-24)23(46-22)20-15-16-21-26(34-28(33)35-37(20)21)36(19-13-11-12-14-19)29(40)49-30(3,4)5/h15-16,19,22-25H,9-14,17-18H2,1-8H3,(H,38,39)/t22-,23-,24-,25+,32?/m1/s1
• InChIKey: QGHJEYUIAFDGIQ-RMXQUKTLSA-N
• XLogP: 5.74
• TPSA: 178.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.18
LogP ≤ 5	5.74
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 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-methoxypropanoic acid?

The IUPAC name of 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-methoxypropanoic acid (CID 163896737) is 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-methoxypropanoic acid.

What is the SMILES notation for 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-methoxypropanoic acid?

The canonical SMILES for 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-methoxypropanoic acid is CCOP(=O)(OCC)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)C(=O)O.

What is the InChIKey of 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-methoxypropanoic acid?

The InChIKey is QGHJEYUIAFDGIQ-RMXQUKTLSA-N. The full InChI is InChI=1S/C32H48ClN4O12P/c1-9-44-50(41,45-10-2)32(18-42-8,27(38)39)43-17-22-24-25(48-31(6,7)47-24)23(46-22)20-15-16-21-26(34-28(33)35-37(20)21)36(19-13-11-12-14-19)29(40)49-30(3,4)5/h15-16,19,22-25H,9-14,17-18H2,1-8H3,(H,38,39)/t22-,23-,24-,25+,32?/m1/s1.

What are the key properties of 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-methoxypropanoic acid?

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-methoxypropanoic acid has a molecular weight of 747.18 g/mol, XLogP of 5.74, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methoxypropanoic acid is sourced from PubChem (CID 163896737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).