1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol

C62H61F3I3N19O11S — CID 157445381

About 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol

1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol (PubChem CID 157445381) has the molecular formula C62H61F3I3N19O11S and a molecular weight of 1718.06 g/mol. Its IUPAC name is 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol
• PubChem CID: 157445381
• Molecular Formula: C62H61F3I3N19O11S
• Molecular Weight: 1718.06 g/mol
• Exact Mass: 1717.16
• IUPAC Name: 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol
• SMILES: C#CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)C1.Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)C1.OC1CCNC1
• InChI: InChI=1S/C21H21FIN7O5S.C21H20FIN6O3.C16H11FIN5O2.C4H9NO/c22-21-27-19(24)18-20(28-21)30(5-2-1-4-29-6-3-13(10-29)35-36(25,31)32)17(26-18)8-12-7-15-16(9-14(12)23)34-11-33-15;22-21-26-19(24)18-20(27-21)29(5-2-1-4-28-6-3-13(30)10-28)17(25-18)8-12-7-15-16(9-14(12)23)32-11-31-15;1-2-3-23-12(20-13-14(19)21-16(17)22-15(13)23)5-8-4-10-11(6-9(8)18)25-7-24-10;6-4-1-2-5-3-4/h7,9,13H,3-6,8,10-11H2,(H2,24,27,28)(H2,25,31,32);7,9,13,30H,3-6,8,10-11H2,(H2,24,26,27);1,4,6H,3,5,7H2,(H2,19,21,22);4-6H,1-3H2
• InChIKey: BSDRPRZBLVLWLM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 392.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.06
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol?

The IUPAC name of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol (CID 157445381) is 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol.

What is the SMILES notation for 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol?

The canonical SMILES for 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol is C#CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(O)C1.Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CC#CCN1CCC(OS(N)(=O)=O)C1.OC1CCNC1.

What is the InChIKey of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol?

The InChIKey is BSDRPRZBLVLWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FIN7O5S.C21H20FIN6O3.C16H11FIN5O2.C4H9NO/c22-21-27-19(24)18-20(28-21)30(5-2-1-4-29-6-3-13(10-29)35-36(25,31)32)17(26-18)8-12-7-15-16(9-14(12)23)34-11-33-15;22-21-26-19(24)18-20(27-21)29(5-2-1-4-28-6-3-13(30)10-28)17(25-18)8-12-7-15-16(9-14(12)23)32-11-31-15;1-2-3-23-12(20-13-14(19)21-16(17)22-15(13)23)5-8-4-10-11(6-9(8)18)25-7-24-10;6-4-1-2-5-3-4/h7,9,13H,3-6,8,10-11H2,(H2,24,27,28)(H2,25,31,32);7,9,13,30H,3-6,8,10-11H2,(H2,24,26,27);1,4,6H,3,5,7H2,(H2,19,21,22);4-6H,1-3H2.

What are the key properties of 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol?

1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol has a molecular weight of 1718.06 g/mol, XLogP of 3.76, 13 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-ol;[1-[4-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]but-2-ynyl]pyrrolidin-3-yl] sulfamate;2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-prop-2-ynylpurin-6-amine;pyrrolidin-3-ol is sourced from PubChem (CID 157445381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).