9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

C31H27FN6O5 — CID 140610559

About 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (PubChem CID 140610559) has the molecular formula C31H27FN6O5 and a molecular weight of 582.59 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• PubChem CID: 140610559
• Molecular Formula: C31H27FN6O5
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.20
• IUPAC Name: 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• SMILES: [C-]#[N+][C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C31H27FN6O5/c1-33-30(17-39)25(40)23(32)28(43-30)38-18-34-24-26(38)35-29(36-27(24)41)37-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(42-2)16-14-21/h3-16,18,23,25,28,39-40H,17H2,2H3,(H2,35,36,37,41)/t23-,25+,28-,30-/m1/s1
• InChIKey: GERCVRBGVXTQOP-FXBJBQDLSA-N
• XLogP: 3.37
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (CID 140610559) is 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

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

The canonical SMILES for 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is [C-]#[N+][C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@H](F)[C@@H]1O.

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

The InChIKey is GERCVRBGVXTQOP-FXBJBQDLSA-N. The full InChI is InChI=1S/C31H27FN6O5/c1-33-30(17-39)25(40)23(32)28(43-30)38-18-34-24-26(38)35-29(36-27(24)41)37-31(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-13-15-22(42-2)16-14-21/h3-16,18,23,25,28,39-40H,17H2,2H3,(H2,35,36,37,41)/t23-,25+,28-,30-/m1/s1.

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

9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one has a molecular weight of 582.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-isocyanooxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is sourced from PubChem (CID 140610559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).