(2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C21H28N6O6 — CID 10344230

About (2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 10344230) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 10344230
• Molecular Formula: C21H28N6O6
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.21
• IUPAC Name: (2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCOC4CCCCO4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H28N6O6/c1-2-23-20(30)17-15(28)16(29)21(33-17)27-11-24-14-18(22)25-12(26-19(14)27)7-3-5-9-31-13-8-4-6-10-32-13/h11,13,15-17,21,28-29H,2,4-6,8-10H2,1H3,(H,23,30)(H2,22,25,26)/t13?,15-,16+,17-,21+/m0/s1
• InChIKey: VOMLRNBXQTXTLE-BASJXEDTSA-N
• XLogP: -0.55
• TPSA: 166.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 10344230) is (2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

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

The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCCOC4CCCCO4)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is VOMLRNBXQTXTLE-BASJXEDTSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-2-23-20(30)17-15(28)16(29)21(33-17)27-11-24-14-18(22)25-12(26-19(14)27)7-3-5-9-31-13-8-4-6-10-32-13/h11,13,15-17,21,28-29H,2,4-6,8-10H2,1H3,(H,23,30)(H2,22,25,26)/t13?,15-,16+,17-,21+/m0/s1.

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

(2S,3S,4R,5R)-5-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 460.49 g/mol, XLogP of -0.55, 6 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-[6-amino-2-[4-(oxan-2-yloxy)but-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 10344230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).