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

C24H25FN8O4 — CID 170317178

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

(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide (PubChem CID 170317178) has the molecular formula C24H25FN8O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
• PubChem CID: 170317178
• Molecular Formula: C24H25FN8O4
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.20
• IUPAC Name: (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
• SMILES: CC(C)NC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(F)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H25FN8O4/c1-12(2)30-23(36)19-17(34)18(35)24(37-19)33-11-29-16-21(28-10-15-5-3-4-6-27-15)31-20(32-22(16)33)13-7-14(25)9-26-8-13/h3-9,11-12,17-19,24,34-35H,10H2,1-2H3,(H,30,36)(H,28,31,32)/t17-,18+,19-,24+/m0/s1
• InChIKey: LYMVSEUYNQIKFO-UAKAABGRSA-N
• XLogP: 1.18
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide (CID 170317178) is (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide.

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

The canonical SMILES for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide is CC(C)NC(=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,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide?

The InChIKey is LYMVSEUYNQIKFO-UAKAABGRSA-N. The full InChI is InChI=1S/C24H25FN8O4/c1-12(2)30-23(36)19-17(34)18(35)24(37-19)33-11-29-16-21(28-10-15-5-3-4-6-27-15)31-20(32-22(16)33)13-7-14(25)9-26-8-13/h3-9,11-12,17-19,24,34-35H,10H2,1-2H3,(H,30,36)(H,28,31,32)/t17-,18+,19-,24+/m0/s1.

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

(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide has a molecular weight of 508.51 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide is sourced from PubChem (CID 170317178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).