[[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate

C37H32ClN3O6 — CID 135316663

About [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate

[[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (PubChem CID 135316663) has the molecular formula C37H32ClN3O6 and a molecular weight of 650.13 g/mol. Its IUPAC name is [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
• PubChem CID: 135316663
• Molecular Formula: C37H32ClN3O6
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.20
• IUPAC Name: [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate
• SMILES: CC(O)C#Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C37H32ClN3O6/c1-22(42)9-18-29-28-19-20-41(34(28)40-21-39-29)35-33-32(46-37(2,3)47-33)31(44-35)30(25-14-16-27(38)17-15-25)45-36(43)26-12-10-24(11-13-26)23-7-5-4-6-8-23/h4-8,10-17,19-22,30-33,35,42H,1-3H3/t22?,30?,31-,32-,33-,35-/m1/s1
• InChIKey: PWPMODNTPDKOOM-LAHITQIMSA-N
• XLogP: 6.50
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

The IUPAC name of [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate (CID 135316663) is [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate.

What is the SMILES notation for [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

The canonical SMILES for [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is CC(O)C#Cc1ncnc2c1ccn2[C@@H]1O[C@H](C(OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

The InChIKey is PWPMODNTPDKOOM-LAHITQIMSA-N. The full InChI is InChI=1S/C37H32ClN3O6/c1-22(42)9-18-29-28-19-20-41(34(28)40-21-39-29)35-33-32(46-37(2,3)47-33)31(44-35)30(25-14-16-27(38)17-15-25)45-36(43)26-12-10-24(11-13-26)23-7-5-4-6-8-23/h4-8,10-17,19-22,30-33,35,42H,1-3H3/t22?,30?,31-,32-,33-,35-/m1/s1.

What are the key properties of [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate?

[[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate has a molecular weight of 650.13 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3aR,4R,6R,6aR)-4-[4-(3-hydroxybut-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chlorophenyl)methyl] 4-phenylbenzoate is sourced from PubChem (CID 135316663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).