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

C23H20ClF3N8O4 — CID 170317194

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

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (PubChem CID 170317194) has the molecular formula C23H20ClF3N8O4 and a molecular weight of 564.91 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
• PubChem CID: 170317194
• Molecular Formula: C23H20ClF3N8O4
• Molecular Weight: 564.91 g/mol
• Exact Mass: 564.12
• IUPAC Name: (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@H]1O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(Cl)c4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H20ClF3N8O4/c24-12-5-11(6-28-7-12)18-33-19(30-8-13-3-1-2-4-29-13)14-20(34-18)35(10-32-14)22-16(37)15(36)17(39-22)21(38)31-9-23(25,26)27/h1-7,10,15-17,22,36-37H,8-9H2,(H,31,38)(H,30,33,34)/t15-,16+,17-,22+/m0/s1
• InChIKey: MCKXFYSNEAFKQQ-DVSDUFGPSA-N
• XLogP: 1.85
• TPSA: 160.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.91
LogP ≤ 5	1.85
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-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide (CID 170317194) is (2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide.

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

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

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

The InChIKey is MCKXFYSNEAFKQQ-DVSDUFGPSA-N. The full InChI is InChI=1S/C23H20ClF3N8O4/c24-12-5-11(6-28-7-12)18-33-19(30-8-13-3-1-2-4-29-13)14-20(34-18)35(10-32-14)22-16(37)15(36)17(39-22)21(38)31-9-23(25,26)27/h1-7,10,15-17,22,36-37H,8-9H2,(H,31,38)(H,30,33,34)/t15-,16+,17-,22+/m0/s1.

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

(2S,3S,4R,5R)-5-[2-(5-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide has a molecular weight of 564.91 g/mol, XLogP of 1.85, 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-chloro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170317194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).