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

C31H28F2IN5O4 — CID 136506729

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

9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (PubChem CID 136506729) has the molecular formula C31H28F2IN5O4 and a molecular weight of 699.50 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• PubChem CID: 136506729
• Molecular Formula: C31H28F2IN5O4
• Molecular Weight: 699.50 g/mol
• Exact Mass: 699.12
• IUPAC Name: 9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• SMILES: COc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@](F)(CI)[C@@H](O)[C@@]3(C)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H28F2IN5O4/c1-29(32)26(41)30(33,17-34)43-27(29)39-18-35-23-24(39)36-28(37-25(23)40)38-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(42-2)16-14-21/h3-16,18,26-27,41H,17H2,1-2H3,(H2,36,37,38,40)/t26-,27+,29+,30+/m0/s1
• InChIKey: HOOCGTXWARBQPR-UGWFNHDDSA-N
• XLogP: 5.25
• TPSA: 114.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (CID 136506729) is 9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

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

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

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

The InChIKey is HOOCGTXWARBQPR-UGWFNHDDSA-N. The full InChI is InChI=1S/C31H28F2IN5O4/c1-29(32)26(41)30(33,17-34)43-27(29)39-18-35-23-24(39)36-28(37-25(23)40)38-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(42-2)16-14-21/h3-16,18,26-27,41H,17H2,1-2H3,(H2,36,37,38,40)/t26-,27+,29+,30+/m0/s1.

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

9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one has a molecular weight of 699.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is sourced from PubChem (CID 136506729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).