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

C24H26N8O2S — CID 167153056

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

(2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide (PubChem CID 167153056) has the molecular formula C24H26N8O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is (2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide
• PubChem CID: 167153056
• Molecular Formula: C24H26N8O2S
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.19
• IUPAC Name: (2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(C)c4)nc32)S1
• InChI: InChI=1S/C24H26N8O2S/c1-13-4-5-27-16(7-13)11-28-21-19-22(31-20(30-21)15-6-14(2)9-26-10-15)32(12-29-19)24-17(33)8-18(35-24)23(34)25-3/h4-7,9-10,12,17-18,24,33H,8,11H2,1-3H3,(H,25,34)(H,28,30,31)/t17-,18+,24-/m1/s1
• InChIKey: OZLOJXAFELCUOI-NXMSCROESA-N
• XLogP: 2.62
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide (CID 167153056) is (2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide.

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

The canonical SMILES for (2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cc(C)ccn4)nc(-c4cncc(C)c4)nc32)S1.

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

The InChIKey is OZLOJXAFELCUOI-NXMSCROESA-N. The full InChI is InChI=1S/C24H26N8O2S/c1-13-4-5-27-16(7-13)11-28-21-19-22(31-20(30-21)15-6-14(2)9-26-10-15)32(12-29-19)24-17(33)8-18(35-24)23(34)25-3/h4-7,9-10,12,17-18,24,33H,8,11H2,1-3H3,(H,25,34)(H,28,30,31)/t17-,18+,24-/m1/s1.

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

(2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-4-hydroxy-N-methyl-5-[2-(5-methyl-3-pyridinyl)-6-[(4-methyl-2-pyridinyl)methylamino]purin-9-yl]thiolane-2-carboxamide is sourced from PubChem (CID 167153056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).