(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C22H21FN8O4 — CID 164562535

About (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 164562535) has the molecular formula C22H21FN8O4 and a molecular weight of 480.46 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 164562535
• Molecular Formula: C22H21FN8O4
• Molecular Weight: 480.46 g/mol
• Exact Mass: 480.17
• IUPAC Name: (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H21FN8O4/c1-24-21(34)17-15(32)16(33)22(35-17)31-10-28-14-19(27-9-13-4-2-3-5-26-13)29-18(30-20(14)31)11-6-12(23)8-25-7-11/h2-8,10,15-17,22,32-33H,9H2,1H3,(H,24,34)(H,27,29,30)/t15-,16+,17-,22-/m0/s1
• InChIKey: LYXCNYCHAOBJEK-GEYWLOKFSA-N
• XLogP: 0.40
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.46
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 164562535) is (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is LYXCNYCHAOBJEK-GEYWLOKFSA-N. The full InChI is InChI=1S/C22H21FN8O4/c1-24-21(34)17-15(32)16(33)22(35-17)31-10-28-14-19(27-9-13-4-2-3-5-26-13)29-18(30-20(14)31)11-6-12(23)8-25-7-11/h2-8,10,15-17,22,32-33H,9H2,1H3,(H,24,34)(H,27,29,30)/t15-,16+,17-,22-/m0/s1.

What are the key properties of (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

(2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 480.46 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 164562535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).