[(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol

C50H44FN5O3 — CID 54179827

About [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol

[(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol (PubChem CID 54179827) has the molecular formula C50H44FN5O3 and a molecular weight of 781.93 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol
• PubChem CID: 54179827
• Molecular Formula: C50H44FN5O3
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.34
• IUPAC Name: [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol
• SMILES: COc1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1F
• InChI: InChI=1S/C50H44FN5O3/c1-58-47-44-46(53-48(54-47)55-49(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)56(34-52-44)42-32-35(33-57)45(43(42)51)59-50(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,34-35,42-43,45,57H,32-33H2,1H3,(H,53,54,55)/t35-,42-,43-,45-/m1/s1
• InChIKey: PBAMAKYQKUCASB-WARUGPLZSA-N
• XLogP: 9.51
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol?

The IUPAC name of [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol (CID 54179827) is [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol.

What is the SMILES notation for [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol?

The canonical SMILES for [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol is COc1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1F.

What is the InChIKey of [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol?

The InChIKey is PBAMAKYQKUCASB-WARUGPLZSA-N. The full InChI is InChI=1S/C50H44FN5O3/c1-58-47-44-46(53-48(54-47)55-49(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)56(34-52-44)42-32-35(33-57)45(43(42)51)59-50(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-31,34-35,42-43,45,57H,32-33H2,1H3,(H,53,54,55)/t35-,42-,43-,45-/m1/s1.

What are the key properties of [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol?

[(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol has a molecular weight of 781.93 g/mol, XLogP of 9.51, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4R)-3-fluoro-4-[6-methoxy-2-(tritylamino)purin-9-yl]-2-trityloxycyclopentyl]methanol is sourced from PubChem (CID 54179827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).