2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid

C28H41ClN5O9P — CID 158319709

About 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid

2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid (PubChem CID 158319709) has the molecular formula C28H41ClN5O9P and a molecular weight of 658.09 g/mol. Its IUPAC name is 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid
• PubChem CID: 158319709
• Molecular Formula: C28H41ClN5O9P
• Molecular Weight: 658.09 g/mol
• Exact Mass: 657.23
• IUPAC Name: 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(C)(C(=O)O)P(C)(C)=O)[C@H]2OC(C)(C)O[C@H]21)C1CCCC1
• InChI: InChI=1S/C28H41ClN5O9P/c1-26(2,3)43-25(37)33(15-11-9-10-12-15)20-16-13-30-34(21(16)32-24(29)31-20)22-19-18(41-27(4,5)42-19)17(40-22)14-39-28(6,23(35)36)44(7,8)38/h13,15,17-19,22H,9-12,14H2,1-8H3,(H,35,36)/t17-,18-,19-,22-,28?/m1/s1
• InChIKey: BYMATFUQIQZQOK-CLKUCBKLSA-N
• XLogP: 5.02
• TPSA: 164.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.09
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid?

The IUPAC name of 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid (CID 158319709) is 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid.

What is the SMILES notation for 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid?

The canonical SMILES for 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid is CC(C)(C)OC(=O)N(c1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](COC(C)(C(=O)O)P(C)(C)=O)[C@H]2OC(C)(C)O[C@H]21)C1CCCC1.

What is the InChIKey of 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid?

The InChIKey is BYMATFUQIQZQOK-CLKUCBKLSA-N. The full InChI is InChI=1S/C28H41ClN5O9P/c1-26(2,3)43-25(37)33(15-11-9-10-12-15)20-16-13-30-34(21(16)32-24(29)31-20)22-19-18(41-27(4,5)42-19)17(40-22)14-39-28(6,23(35)36)44(7,8)38/h13,15,17-19,22H,9-12,14H2,1-8H3,(H,35,36)/t17-,18-,19-,22-,28?/m1/s1.

What are the key properties of 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid?

2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid has a molecular weight of 658.09 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dimethylphosphorylpropanoic acid is sourced from PubChem (CID 158319709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).