9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

C31H27F2IN8O3 — CID 136932597

About 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (PubChem CID 136932597) has the molecular formula C31H27F2IN8O3 and a molecular weight of 724.51 g/mol. Its IUPAC name is 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• PubChem CID: 136932597
• Molecular Formula: C31H27F2IN8O3
• Molecular Weight: 724.51 g/mol
• Exact Mass: 724.12
• IUPAC Name: 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• SMILES: COc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@@](CI)(N=[N+]=[N-])[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H27F2IN8O3/c1-19-29(17-34,40-41-35)45-27(31(19,32)33)42-18-36-24-25(42)37-28(38-26(24)43)39-30(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(44-2)16-14-22/h3-16,18-19,27H,17H2,1-2H3,(H2,37,38,39,43)/t19-,27-,29-/m1/s1
• InChIKey: HBONAPAWRLMJPD-NIRRXFOQSA-N
• XLogP: 6.77
• TPSA: 142.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.51
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The IUPAC name of 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (CID 136932597) is 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

What is the SMILES notation for 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The canonical SMILES for 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is COc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@@](CI)(N=[N+]=[N-])[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The InChIKey is HBONAPAWRLMJPD-NIRRXFOQSA-N. The full InChI is InChI=1S/C31H27F2IN8O3/c1-19-29(17-34,40-41-35)45-27(31(19,32)33)42-18-36-24-25(42)37-28(38-26(24)43)39-30(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(44-2)16-14-22/h3-16,18-19,27H,17H2,1-2H3,(H2,37,38,39,43)/t19-,27-,29-/m1/s1.

What are the key properties of 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one has a molecular weight of 724.51 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4R,5S)-5-azido-3,3-difluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is sourced from PubChem (CID 136932597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).