N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide

C18H25FN6O4 — CID 140833314

About N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide

N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide (PubChem CID 140833314) has the molecular formula C18H25FN6O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
• PubChem CID: 140833314
• Molecular Formula: C18H25FN6O4
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.19
• IUPAC Name: N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
• SMILES: C=C[C@]1(CO)O[C@@H](n2cnc3c(N(C)C)nc(NC(=O)C(C)C)nc32)[C@@H](F)[C@@H]1O
• InChI: InChI=1S/C18H25FN6O4/c1-6-18(7-26)12(27)10(19)16(29-18)25-8-20-11-13(24(4)5)21-17(22-14(11)25)23-15(28)9(2)3/h6,8-10,12,16,26-27H,1,7H2,2-5H3,(H,21,22,23,28)/t10-,12-,16+,18+/m0/s1
• InChIKey: RFRLZJHXFDABKB-HKXICLBPSA-N
• XLogP: 0.63
• TPSA: 125.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide (CID 140833314) is N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide is C=C[C@]1(CO)O[C@@H](n2cnc3c(N(C)C)nc(NC(=O)C(C)C)nc32)[C@@H](F)[C@@H]1O.

What is the InChIKey of N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?

The InChIKey is RFRLZJHXFDABKB-HKXICLBPSA-N. The full InChI is InChI=1S/C18H25FN6O4/c1-6-18(7-26)12(27)10(19)16(29-18)25-8-20-11-13(24(4)5)21-17(22-14(11)25)23-15(28)9(2)3/h6,8-10,12,16,26-27H,1,7H2,2-5H3,(H,21,22,23,28)/t10-,12-,16+,18+/m0/s1.

What are the key properties of N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?

N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide has a molecular weight of 408.43 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 140833314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).