(3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid

C33H50ClN4O12P — CID 166005667

About (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid

(3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid (PubChem CID 166005667) has the molecular formula C33H50ClN4O12P and a molecular weight of 761.21 g/mol. Its IUPAC name is (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid
• PubChem CID: 166005667
• Molecular Formula: C33H50ClN4O12P
• Molecular Weight: 761.21 g/mol
• Exact Mass: 760.29
• IUPAC Name: (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid
• SMILES: CCOP(=O)(OCC)[C@@](COC)(CC(=O)O)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/C33H50ClN4O12P/c1-9-45-51(42,46-10-2)33(19-43-8,17-24(39)40)44-18-23-26-27(49-32(6,7)48-26)25(47-23)21-15-16-22-28(35-29(34)36-38(21)22)37(20-13-11-12-14-20)30(41)50-31(3,4)5/h15-16,20,23,25-27H,9-14,17-19H2,1-8H3,(H,39,40)/t23-,25-,26-,27+,33-/m1/s1
• InChIKey: MRNXOXSIPXDBEK-FGXBLGQJSA-N
• XLogP: 6.13
• TPSA: 178.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.21
LogP ≤ 5	6.13
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 (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid?

The IUPAC name of (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid (CID 166005667) is (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid.

What is the SMILES notation for (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid?

The canonical SMILES for (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid is CCOP(=O)(OCC)[C@@](COC)(CC(=O)O)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 (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid?

The InChIKey is MRNXOXSIPXDBEK-FGXBLGQJSA-N. The full InChI is InChI=1S/C33H50ClN4O12P/c1-9-45-51(42,46-10-2)33(19-43-8,17-24(39)40)44-18-23-26-27(49-32(6,7)48-26)25(47-23)21-15-16-22-28(35-29(34)36-38(21)22)37(20-13-11-12-14-20)30(41)50-31(3,4)5/h15-16,20,23,25-27H,9-14,17-19H2,1-8H3,(H,39,40)/t23-,25-,26-,27+,33-/m1/s1.

What are the key properties of (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid?

(3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid has a molecular weight of 761.21 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(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]-3-diethoxyphosphoryl-4-methoxybutanoic acid is sourced from PubChem (CID 166005667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).