(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C21H28N6O5 — CID 58860560

About (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 58860560) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 58860560
• Molecular Formula: C21H28N6O5
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.21
• IUPAC Name: (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCC[C@@H](C)C4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C21H28N6O5/c1-3-23-19(30)16-14(28)15(29)20(32-16)27-10-24-13-17(22)25-12(26-18(13)27)6-8-21(31)7-4-5-11(2)9-21/h10-11,14-16,20,28-29,31H,3-5,7,9H2,1-2H3,(H,23,30)(H2,22,25,26)/t11-,14-,15?,16+,20-,21-/m1/s1
• InChIKey: LPBZJFSNWFIUOV-HBKAJBAFSA-N
• XLogP: -0.54
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 58860560) is (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@]4(O)CCC[C@@H](C)C4)nc32)C(O)[C@H]1O.

What is the InChIKey of (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is LPBZJFSNWFIUOV-HBKAJBAFSA-N. The full InChI is InChI=1S/C21H28N6O5/c1-3-23-19(30)16-14(28)15(29)20(32-16)27-10-24-13-17(22)25-12(26-18(13)27)6-8-21(31)7-4-5-11(2)9-21/h10-11,14-16,20,28-29,31H,3-5,7,9H2,1-2H3,(H,23,30)(H2,22,25,26)/t11-,14-,15?,16+,20-,21-/m1/s1.

What are the key properties of (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of -0.54, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 58860560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).