(2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide

C24H23FN8O3 — CID 167153016

About (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide

(2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide (PubChem CID 167153016) has the molecular formula C24H23FN8O3 and a molecular weight of 490.50 g/mol. Its IUPAC name is (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide
• PubChem CID: 167153016
• Molecular Formula: C24H23FN8O3
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.19
• IUPAC Name: (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide
• SMILES: C=CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(F)c4)nc32)O1
• InChI: InChI=1S/C24H23FN8O3/c1-3-27-23(35)18-8-17(34)24(36-18)33-12-30-19-21(29-11-16-6-13(2)4-5-28-16)31-20(32-22(19)33)14-7-15(25)10-26-9-14/h3-7,9-10,12,17-18,24,34H,1,8,11H2,2H3,(H,27,35)(H,29,31,32)/t17-,18+,24-/m1/s1
• InChIKey: ROOZHDZNYLPQGS-NXMSCROESA-N
• XLogP: 2.25
• TPSA: 139.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide (CID 167153016) is (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide is C=CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(F)c4)nc32)O1.

What is the InChIKey of (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide?

The InChIKey is ROOZHDZNYLPQGS-NXMSCROESA-N. The full InChI is InChI=1S/C24H23FN8O3/c1-3-27-23(35)18-8-17(34)24(36-18)33-12-30-19-21(29-11-16-6-13(2)4-5-28-16)31-20(32-22(19)33)14-7-15(25)10-26-9-14/h3-7,9-10,12,17-18,24,34H,1,8,11H2,2H3,(H,27,35)(H,29,31,32)/t17-,18+,24-/m1/s1.

What are the key properties of (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide?

(2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide has a molecular weight of 490.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-N-ethenyl-5-[2-(5-fluoro-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]-4-hydroxyoxolane-2-carboxamide is sourced from PubChem (CID 167153016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).