[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate

C25H30FN6O5+ — CID 167334580

About [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate

[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate (PubChem CID 167334580) has the molecular formula C25H30FN6O5+ and a molecular weight of 513.55 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate
• PubChem CID: 167334580
• Molecular Formula: C25H30FN6O5+
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.23
• IUPAC Name: [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate
• SMILES: [CH2+]C(C)CC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1
• InChI: InChI=1S/C25H29FN6O5/c1-14(2)10-17(33)29-24-30-21(27-4)19-22(31-24)32(13-28-19)23-25(3,26)20(35)16(37-23)12-36-18(34)11-15-8-6-5-7-9-15/h5-9,13-14,16,20,23,35H,1,10-12H2,2-4H3,(H-,27,29,30,31,33)/p+1/t14?,16-,20-,23-,25-/m1/s1
• InChIKey: RHNVSZCWCXGSJM-ARZXZEGTSA-O
• XLogP: 2.44
• TPSA: 140.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate?

The IUPAC name of [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate (CID 167334580) is [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate?

The canonical SMILES for [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate is [CH2+]C(C)CC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1.

What is the InChIKey of [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate?

The InChIKey is RHNVSZCWCXGSJM-ARZXZEGTSA-O. The full InChI is InChI=1S/C25H29FN6O5/c1-14(2)10-17(33)29-24-30-21(27-4)19-22(31-24)32(13-28-19)23-25(3,26)20(35)16(37-23)12-36-18(34)11-15-8-6-5-7-9-15/h5-9,13-14,16,20,23,35H,1,10-12H2,2-4H3,(H-,27,29,30,31,33)/p+1/t14?,16-,20-,23-,25-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate?

[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 513.55 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 167334580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).